Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198897/Gau-1541612.inp" -scrdir="/scratch/webmo-1704971/198897/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1541613. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C7H5O2(-1) 4-formylphenolate ---------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 O 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.275 B9 1.09 B10 1.09 B11 1.09 B12 1.5 B13 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,13) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,12) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.275 estimate D2E/DX2 ! ! R14 R(8,10) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,10) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 8 0 3.800985 0.000000 -2.045000 10 1 0 4.744953 0.000000 -0.225000 11 1 0 3.411274 0.000000 1.969500 12 1 0 1.233653 0.000000 3.226750 13 8 0 -1.299038 0.000000 2.174500 14 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 O 4.316192 5.146350 4.906957 3.717006 2.441460 10 H 4.750285 5.023488 4.231677 2.812210 2.288733 11 H 3.939000 3.454536 2.184034 1.090000 2.184034 12 H 3.454536 2.184034 1.090000 2.184034 3.454536 13 O 2.532973 1.500000 2.532973 3.840293 4.349000 14 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 O 2.892649 2.578783 1.275000 0.000000 10 H 3.544946 3.849279 1.090000 2.050238 0.000000 11 H 3.454536 4.355242 2.767081 4.033371 2.567982 12 H 3.939000 5.029000 4.750285 5.863663 4.923800 13 O 3.840293 4.714771 5.889000 6.619246 6.502879 14 H 2.184034 2.514500 4.750285 4.976402 5.697914 11 12 13 14 11 H 0.000000 12 H 2.514500 0.000000 13 O 4.714771 2.742582 0.000000 14 H 5.029000 4.355242 2.742582 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108423 -1.136321 0.000000 2 6 0 -0.125230 -1.848571 0.000000 3 6 0 -1.358883 -1.136321 0.000000 4 6 0 -1.358883 0.288179 -0.000000 5 6 0 -0.125230 1.000429 -0.000000 6 6 0 1.108423 0.288179 -0.000000 7 1 0 2.052391 0.833179 -0.000000 8 6 0 -0.125230 2.540429 -0.000000 9 8 0 0.978952 3.177929 -0.000000 10 1 0 -1.069198 3.085429 -0.000000 11 1 0 -2.302851 0.833179 -0.000000 12 1 0 -2.302851 -1.681321 0.000000 13 8 0 -0.125230 -3.348571 0.000000 14 1 0 2.052391 -1.681321 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8859137 0.9574638 0.8005790 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5717926077 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 3.24D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 1 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -420.340746868 A.U. after 19 cycles NFock= 19 Conv=0.19D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.97919 -18.89618 -10.13196 -10.07901 -10.05666 Alpha occ. eigenvalues -- -10.05025 -10.04963 -10.03609 -10.03517 -0.87844 Alpha occ. eigenvalues -- -0.73297 -0.68914 -0.60577 -0.59011 -0.49274 Alpha occ. eigenvalues -- -0.46725 -0.43089 -0.36623 -0.32439 -0.31711 Alpha occ. eigenvalues -- -0.29117 -0.28618 -0.26320 -0.25608 -0.21743 Alpha occ. eigenvalues -- -0.21566 -0.17777 -0.13887 -0.12841 -0.11953 Alpha occ. eigenvalues -- -0.05635 -0.04537 Alpha virt. eigenvalues -- 0.06954 0.10795 0.11391 0.12932 0.13285 Alpha virt. eigenvalues -- 0.14311 0.15329 0.16324 0.17442 0.18404 Alpha virt. eigenvalues -- 0.18648 0.19530 0.20027 0.20335 0.21654 Alpha virt. eigenvalues -- 0.23921 0.24559 0.25402 0.25479 0.26016 Alpha virt. eigenvalues -- 0.26072 0.26968 0.27854 0.28106 0.29112 Alpha virt. eigenvalues -- 0.30455 0.30794 0.31239 0.31251 0.32821 Alpha virt. eigenvalues -- 0.32888 0.33422 0.34126 0.34914 0.35942 Alpha virt. eigenvalues -- 0.36598 0.37034 0.37646 0.38648 0.39715 Alpha virt. eigenvalues -- 0.40749 0.42008 0.42297 0.43167 0.44233 Alpha virt. eigenvalues -- 0.46730 0.47215 0.48775 0.50647 0.51972 Alpha virt. eigenvalues -- 0.53355 0.56082 0.59315 0.60931 0.61927 Alpha virt. eigenvalues -- 0.62312 0.63992 0.65326 0.66821 0.66990 Alpha virt. eigenvalues -- 0.67697 0.69879 0.71244 0.71865 0.73159 Alpha virt. eigenvalues -- 0.73255 0.74706 0.76105 0.76385 0.78049 Alpha virt. eigenvalues -- 0.79995 0.81000 0.81609 0.81998 0.82549 Alpha virt. eigenvalues -- 0.86758 0.87501 0.88791 0.88835 0.90439 Alpha virt. eigenvalues -- 0.90725 0.91249 0.92793 0.93876 0.95030 Alpha virt. eigenvalues -- 0.99369 0.99796 1.01055 1.02291 1.02445 Alpha virt. eigenvalues -- 1.06819 1.08944 1.15312 1.16131 1.16425 Alpha virt. eigenvalues -- 1.19837 1.20741 1.24950 1.25595 1.27729 Alpha virt. eigenvalues -- 1.30190 1.30794 1.32544 1.33226 1.35425 Alpha virt. eigenvalues -- 1.35869 1.37683 1.39858 1.40416 1.42874 Alpha virt. eigenvalues -- 1.43511 1.44283 1.44712 1.45636 1.48400 Alpha virt. eigenvalues -- 1.50259 1.53361 1.56809 1.61977 1.62675 Alpha virt. eigenvalues -- 1.66104 1.68783 1.70147 1.72206 1.74329 Alpha virt. eigenvalues -- 1.78827 1.82436 1.83392 1.84458 1.86256 Alpha virt. eigenvalues -- 1.88211 1.88420 1.91619 1.91714 1.97607 Alpha virt. eigenvalues -- 1.99103 2.07341 2.08620 2.15277 2.16963 Alpha virt. eigenvalues -- 2.17569 2.26018 2.32188 2.38676 2.43519 Alpha virt. eigenvalues -- 2.47400 2.48143 2.58134 2.64940 2.68520 Alpha virt. eigenvalues -- 2.73253 2.74063 2.76136 2.81352 2.86004 Alpha virt. eigenvalues -- 2.87190 2.87650 2.88308 2.90046 2.96453 Alpha virt. eigenvalues -- 2.97195 2.98588 3.00040 3.02410 3.08191 Alpha virt. eigenvalues -- 3.14935 3.17307 3.21833 3.23884 3.26340 Alpha virt. eigenvalues -- 3.27476 3.28859 3.38112 3.42275 3.45610 Alpha virt. eigenvalues -- 3.46432 3.47227 3.48686 3.49960 3.51374 Alpha virt. eigenvalues -- 3.51900 3.53224 3.56983 3.59774 3.62456 Alpha virt. eigenvalues -- 3.63436 3.67281 3.69165 3.69703 3.71005 Alpha virt. eigenvalues -- 3.71748 3.73542 3.74310 3.74657 3.76716 Alpha virt. eigenvalues -- 3.83272 3.84301 3.86572 3.90023 3.90610 Alpha virt. eigenvalues -- 3.96176 3.99159 4.05267 4.07381 4.09032 Alpha virt. eigenvalues -- 4.11956 4.15340 4.19735 4.23794 4.32174 Alpha virt. eigenvalues -- 4.54605 4.60969 4.71916 4.88249 4.90625 Alpha virt. eigenvalues -- 5.16373 5.25384 5.27079 5.33491 5.47606 Alpha virt. eigenvalues -- 5.76838 6.01753 6.92423 6.99030 7.00192 Alpha virt. eigenvalues -- 7.04857 7.12670 7.15957 7.34042 7.37105 Alpha virt. eigenvalues -- 7.37663 7.53503 23.78960 23.99548 24.07683 Alpha virt. eigenvalues -- 24.09149 24.19599 24.20934 24.23394 50.09719 Alpha virt. eigenvalues -- 50.17846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.759443 -1.553961 -3.973655 0.836178 0.369263 -3.156385 2 C -1.553961 7.832013 -1.612966 1.131358 -1.154144 1.080211 3 C -3.973655 -1.612966 12.661331 -2.828397 0.606156 0.488777 4 C 0.836178 1.131358 -2.828397 9.157901 -1.064285 -1.123578 5 C 0.369263 -1.154144 0.606156 -1.064285 6.973275 0.359905 6 C -3.156385 1.080211 0.488777 -1.123578 0.359905 9.188982 7 H -0.017873 -0.010592 -0.032422 0.053089 -0.014934 0.348646 8 C 0.368661 -0.165527 0.257226 0.090153 -0.501440 -0.512525 9 O 0.065327 -0.009900 0.027389 0.017828 -0.003270 -0.199888 10 H 0.009699 -0.001515 0.036385 0.135648 -0.285299 -0.090438 11 H -0.021710 -0.023228 0.064300 0.312713 -0.053740 0.014924 12 H 0.085711 -0.005665 0.403247 -0.126147 0.008026 -0.039659 13 O -0.368708 0.970364 -0.376628 0.034633 -0.052356 0.036060 14 H 0.443532 -0.021423 0.089892 -0.033501 0.032712 -0.185088 7 8 9 10 11 12 1 C -0.017873 0.368661 0.065327 0.009699 -0.021710 0.085711 2 C -0.010592 -0.165527 -0.009900 -0.001515 -0.023228 -0.005665 3 C -0.032422 0.257226 0.027389 0.036385 0.064300 0.403247 4 C 0.053089 0.090153 0.017828 0.135648 0.312713 -0.126147 5 C -0.014934 -0.501440 -0.003270 -0.285299 -0.053740 0.008026 6 C 0.348646 -0.512525 -0.199888 -0.090438 0.014924 -0.039659 7 H 0.574538 0.005011 0.001482 0.000093 -0.000500 0.000117 8 C 0.005011 5.525010 0.407208 0.523987 0.017247 0.006336 9 O 0.001482 0.407208 8.274130 -0.072228 0.000451 0.000000 10 H 0.000093 0.523987 -0.072228 0.670950 0.006199 0.000033 11 H -0.000500 0.017247 0.000451 0.006199 0.630823 -0.005999 12 H 0.000117 0.006336 0.000000 0.000033 -0.005999 0.604023 13 O -0.000625 -0.002391 -0.000010 -0.000003 -0.000639 -0.000048 14 H -0.005331 0.005841 0.000089 0.000022 0.000128 -0.000335 13 14 1 C -0.368708 0.443532 2 C 0.970364 -0.021423 3 C -0.376628 0.089892 4 C 0.034633 -0.033501 5 C -0.052356 0.032712 6 C 0.036060 -0.185088 7 H -0.000625 -0.005331 8 C -0.002391 0.005841 9 O -0.000010 0.000089 10 H -0.000003 0.000022 11 H -0.000639 0.000128 12 H -0.000048 -0.000335 13 O 8.462300 0.000449 14 H 0.000449 0.597774 Mulliken charges: 1 1 C 0.154477 2 C -0.455026 3 C 0.189366 4 C -0.593593 5 C 0.780131 6 C -0.209944 7 H 0.099301 8 C -0.024798 9 O -0.508607 10 H 0.066464 11 H 0.059031 12 H 0.070358 13 O -0.702398 14 H 0.075237 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.229715 2 C -0.455026 3 C 0.259724 4 C -0.534563 5 C 0.780131 6 C -0.110643 8 C 0.041667 9 O -0.508607 13 O -0.702398 Electronic spatial extent (au): = 1358.0712 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7397 Y= 5.2193 Z= -0.0000 Tot= 5.5016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4613 YY= -108.8123 ZZ= -58.4343 XY= -9.8546 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.7747 YY= -34.5763 ZZ= 15.8016 XY= -9.8546 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8494 YYY= 74.5762 ZZZ= -0.0000 XYY= -22.8467 XXY= -3.9539 XXZ= -0.0000 XZZ= 2.1208 YZZ= 4.8786 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -379.8065 YYYY= -2088.1090 ZZZZ= -72.4592 XXXY= -65.2356 XXXZ= 0.0000 YYYX= -170.3469 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -323.6971 XXZZ= -86.0732 YYZZ= -254.1178 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -18.8063 N-N= 3.745717926077D+02 E-N=-1.741584415418D+03 KE= 4.177574524478D+02 Symmetry A' KE= 4.036370072678D+02 Symmetry A" KE= 1.412044517995D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035446658 -0.000000000 -0.014383208 2 6 -0.104631447 0.000000000 0.062557782 3 6 0.028132723 -0.000000000 -0.019793116 4 6 -0.034364269 0.000000000 0.002449077 5 6 0.041694457 -0.000000000 -0.011811397 6 6 -0.023621574 0.000000000 0.024709343 7 1 0.002703346 0.000000000 0.005054399 8 6 -0.067354492 0.000000000 -0.049248541 9 8 0.013031719 0.000000000 0.056482483 10 1 0.004676198 0.000000000 0.007179437 11 1 -0.001924267 0.000000000 -0.001696104 12 1 -0.003010437 -0.000000000 -0.005354879 13 8 0.105871367 -0.000000000 -0.061242830 14 1 0.003350018 0.000000000 0.005097555 ------------------------------------------------------------------- Cartesian Forces: Max 0.105871367 RMS 0.033527000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122308709 RMS 0.019999268 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01295 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22978 0.24000 Eigenvalues --- 0.25000 0.25000 0.28519 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38761 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.74643 RFO step: Lambda=-6.11733952D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.04763491 RMS(Int)= 0.00527119 Iteration 2 RMS(Cart)= 0.00518291 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 ClnCor: largest displacement from symmetrization is 2.50D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.00850 0.00000 -0.01321 -0.01322 2.67870 R2 2.69191 -0.03716 0.00000 -0.05897 -0.05897 2.63295 R3 2.05980 -0.00545 0.00000 -0.01012 -0.01012 2.04968 R4 2.69191 -0.01131 0.00000 -0.01764 -0.01765 2.67427 R5 2.83459 -0.12231 0.00000 -0.24141 -0.24141 2.59318 R6 2.69191 -0.03583 0.00000 -0.05679 -0.05679 2.63513 R7 2.05980 -0.00535 0.00000 -0.00994 -0.00994 2.04986 R8 2.69191 -0.01458 0.00000 -0.02339 -0.02339 2.66853 R9 2.05980 -0.00251 0.00000 -0.00467 -0.00467 2.05513 R10 2.69191 -0.01614 0.00000 -0.02590 -0.02590 2.66602 R11 2.91018 -0.05020 0.00000 -0.11013 -0.11013 2.80005 R12 2.05980 -0.00505 0.00000 -0.00938 -0.00938 2.05042 R13 2.40940 -0.05648 0.00000 -0.05314 -0.05314 2.35626 R14 2.05980 0.00764 0.00000 0.01418 0.01418 2.07398 A1 2.09440 0.00327 0.00000 0.00886 0.00885 2.10324 A2 2.09440 -0.00446 0.00000 -0.01412 -0.01412 2.08028 A3 2.09440 0.00118 0.00000 0.00526 0.00527 2.09966 A4 2.09440 -0.00599 0.00000 -0.01408 -0.01410 2.08030 A5 2.09440 0.00285 0.00000 0.00669 0.00669 2.10109 A6 2.09440 0.00314 0.00000 0.00739 0.00740 2.10180 A7 2.09440 0.00047 0.00000 0.00144 0.00143 2.09583 A8 2.09440 -0.00334 0.00000 -0.01137 -0.01137 2.08303 A9 2.09440 0.00287 0.00000 0.00993 0.00993 2.10433 A10 2.09440 0.00411 0.00000 0.01023 0.01025 2.10464 A11 2.09440 -0.00153 0.00000 -0.00332 -0.00333 2.09107 A12 2.09440 -0.00258 0.00000 -0.00691 -0.00692 2.08748 A13 2.09440 -0.00347 0.00000 -0.00978 -0.00977 2.08463 A14 2.09440 -0.00000 0.00000 0.00065 0.00064 2.09504 A15 2.09440 0.00347 0.00000 0.00913 0.00913 2.10352 A16 2.09440 0.00161 0.00000 0.00333 0.00334 2.09773 A17 2.09440 0.00198 0.00000 0.00790 0.00790 2.10229 A18 2.09440 -0.00359 0.00000 -0.01123 -0.01123 2.08316 A19 2.09440 0.02360 0.00000 0.06376 0.06376 2.15816 A20 2.09440 -0.01579 0.00000 -0.04561 -0.04561 2.04879 A21 2.09440 -0.00780 0.00000 -0.01816 -0.01816 2.07624 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.122309 0.000450 NO RMS Force 0.019999 0.000300 NO Maximum Displacement 0.246477 0.001800 NO RMS Displacement 0.051231 0.001200 NO Predicted change in Energy=-3.157479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019367 0.000000 0.003037 2 6 0 0.016552 0.000000 1.420540 3 6 0 1.250597 0.000000 2.113228 4 6 0 2.450712 -0.000000 1.403150 5 6 0 2.450103 -0.000000 -0.008974 6 6 0 1.221186 -0.000000 -0.701875 7 1 0 1.222307 -0.000000 -1.786909 8 6 0 3.732518 -0.000000 -0.751213 9 8 0 3.810632 -0.000000 -1.995644 10 1 0 4.657612 -0.000000 -0.160691 11 1 0 3.396510 -0.000000 1.939981 12 1 0 1.251402 0.000000 3.197968 13 8 0 -1.168608 0.000000 2.112253 14 1 0 -0.926474 0.000000 -0.527850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417505 0.000000 3 C 2.443119 1.415162 0.000000 4 C 2.805665 2.434222 1.394448 0.000000 5 C 2.430765 2.822353 2.437736 1.412125 0.000000 6 C 1.393295 2.440448 2.815257 2.437799 1.410797 7 H 2.156611 3.426598 3.900240 3.418400 2.160679 8 C 3.788981 4.304057 3.790113 2.506852 1.481724 9 O 4.285839 5.105424 4.841137 3.660763 2.407882 10 H 4.641134 4.903033 4.096152 2.704812 2.212717 11 H 3.893179 3.419640 2.152895 1.087530 2.166590 12 H 3.424250 2.164279 1.084740 2.158637 3.423647 13 O 2.420759 1.372251 2.419206 3.688130 4.194601 14 H 1.084646 2.164607 3.422709 3.890264 3.416212 6 7 8 9 10 6 C 0.000000 7 H 1.085035 0.000000 8 C 2.511816 2.715479 0.000000 9 O 2.894662 2.596728 1.246880 0.000000 10 H 3.478779 3.800777 1.097504 2.020996 0.000000 11 H 3.422198 4.314727 2.712089 3.957353 2.450144 12 H 3.899959 4.984962 4.663900 5.789927 4.783603 13 O 3.691942 4.573832 5.676308 6.455048 6.253889 14 H 2.154699 2.490480 4.664343 4.959293 5.596144 11 12 13 14 11 H 0.000000 12 H 2.486769 0.000000 13 O 4.568368 2.652400 0.000000 14 H 4.977789 4.315654 2.651184 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969539 -1.244202 -0.000000 2 6 0 -0.326381 -1.818581 -0.000000 3 6 0 -1.458010 -0.968817 -0.000000 4 6 0 -1.292381 0.415760 -0.000000 5 6 0 -0.000000 0.984837 0.000000 6 6 0 1.129755 0.139850 0.000000 7 1 0 2.122140 0.578566 0.000000 8 6 0 0.161859 2.457694 0.000000 9 8 0 1.269039 3.031159 0.000000 10 1 0 -0.751657 3.065973 0.000000 11 1 0 -2.165120 1.064642 -0.000000 12 1 0 -2.450903 -1.405651 -0.000000 13 8 0 -0.481239 -3.182066 -0.000000 14 1 0 1.836858 -1.895520 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0496539 1.0030974 0.8368582 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 382.6931454346 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.90D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198897/Gau-1541613.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998536 0.000000 0.000000 0.054097 Ang= 6.20 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -420.378458045 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022259279 -0.000000000 -0.019786825 2 6 -0.089780877 -0.000000000 0.053273875 3 6 0.027236955 0.000000000 -0.008288765 4 6 -0.017673902 -0.000000000 0.006255620 5 6 0.032415307 0.000000000 -0.010310752 6 6 -0.018396345 -0.000000000 0.011563852 7 1 0.002019654 0.000000000 0.000888494 8 6 -0.034893852 -0.000000000 -0.020171917 9 8 0.005961222 0.000000000 0.019993355 10 1 0.003999122 0.000000000 0.006620094 11 1 0.000536635 -0.000000000 -0.000944053 12 1 -0.002523723 -0.000000000 -0.001222837 13 8 0.069211583 0.000000000 -0.040686567 14 1 -0.000371056 0.000000000 0.002816426 ------------------------------------------------------------------- Cartesian Forces: Max 0.089780877 RMS 0.023484631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080284349 RMS 0.011760744 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-02 DEPred=-3.16D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01289 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.14938 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.17292 0.22005 0.22547 0.22995 Eigenvalues --- 0.24886 0.25000 0.25388 0.29208 0.34796 Eigenvalues --- 0.34813 0.34813 0.34813 0.34918 0.38315 Eigenvalues --- 0.38732 0.41372 0.41790 0.41790 0.48862 Eigenvalues --- 0.77183 RFO step: Lambda=-7.77240028D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.79673. Iteration 1 RMS(Cart)= 0.03488377 RMS(Int)= 0.01216708 Iteration 2 RMS(Cart)= 0.01177458 RMS(Int)= 0.00006825 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00006813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006813 ClnCor: largest displacement from symmetrization is 2.40D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67870 0.00944 -0.01053 0.05737 0.04694 2.72564 R2 2.63295 -0.01514 -0.04698 0.00978 -0.03721 2.59573 R3 2.04968 -0.00105 -0.00806 0.00811 0.00005 2.04974 R4 2.67427 0.00875 -0.01406 0.05991 0.04597 2.72024 R5 2.59318 -0.08028 -0.19234 -0.10396 -0.29630 2.29688 R6 2.63513 -0.01434 -0.04525 0.01033 -0.03491 2.60022 R7 2.04986 -0.00122 -0.00792 0.00703 -0.00089 2.04897 R8 2.66853 -0.00103 -0.01863 0.02344 0.00470 2.67323 R9 2.05513 0.00000 -0.00372 0.00619 0.00247 2.05761 R10 2.66602 0.00042 -0.02063 0.03274 0.01199 2.67801 R11 2.80005 -0.02481 -0.08774 0.00651 -0.08123 2.71882 R12 2.05042 -0.00089 -0.00748 0.00799 0.00051 2.05093 R13 2.35626 -0.01958 -0.04234 0.00993 -0.03241 2.32385 R14 2.07398 0.00693 0.01130 0.01603 0.02732 2.10131 A1 2.10324 0.00388 0.00705 0.01693 0.02408 2.12733 A2 2.08028 -0.00464 -0.01125 -0.01896 -0.03026 2.05002 A3 2.09966 0.00076 0.00420 0.00203 0.00617 2.10584 A4 2.08030 -0.01015 -0.01123 -0.04632 -0.05732 2.02298 A5 2.10109 0.00475 0.00533 0.02143 0.02665 2.12774 A6 2.10180 0.00540 0.00590 0.02489 0.03067 2.13246 A7 2.09583 0.00314 0.00114 0.02274 0.02400 2.11983 A8 2.08303 -0.00416 -0.00906 -0.01880 -0.02791 2.05511 A9 2.10433 0.00101 0.00792 -0.00394 0.00391 2.10824 A10 2.10464 0.00412 0.00816 0.01135 0.01941 2.12405 A11 2.09107 -0.00094 -0.00265 0.00283 0.00023 2.09129 A12 2.08748 -0.00318 -0.00551 -0.01418 -0.01964 2.06784 A13 2.08463 -0.00424 -0.00778 -0.02057 -0.02858 2.05604 A14 2.09504 -0.00024 0.00051 0.00037 0.00099 2.09603 A15 2.10352 0.00448 0.00727 0.02020 0.02759 2.13111 A16 2.09773 0.00324 0.00266 0.01587 0.01840 2.11613 A17 2.10229 0.00045 0.00629 -0.00393 0.00242 2.10471 A18 2.08316 -0.00369 -0.00895 -0.01194 -0.02082 2.06234 A19 2.15816 0.01368 0.05080 0.00484 0.05564 2.21379 A20 2.04879 -0.01040 -0.03634 -0.01437 -0.05070 1.99809 A21 2.07624 -0.00329 -0.01447 0.00953 -0.00493 2.07131 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.080284 0.000450 NO RMS Force 0.011761 0.000300 NO Maximum Displacement 0.204333 0.001800 NO RMS Displacement 0.042089 0.001200 NO Predicted change in Energy=-2.175778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017525 -0.000000 0.001388 2 6 0 -0.014639 0.000000 1.443374 3 6 0 1.265822 0.000000 2.101054 4 6 0 2.440832 0.000000 1.385051 5 6 0 2.449299 0.000000 -0.029535 6 6 0 1.199731 -0.000000 -0.698018 7 1 0 1.199392 -0.000000 -1.783323 8 6 0 3.698401 0.000000 -0.743478 9 8 0 3.850190 -0.000000 -1.963802 10 1 0 4.600645 0.000000 -0.093540 11 1 0 3.394793 0.000000 1.909959 12 1 0 1.276478 0.000000 3.185268 13 8 0 -1.060480 -0.000000 2.062688 14 1 0 -0.933571 -0.000000 -0.520086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442345 0.000000 3 C 2.442712 1.439487 0.000000 4 C 2.790509 2.456164 1.375975 0.000000 5 C 2.431971 2.870619 2.437217 1.414611 0.000000 6 C 1.373601 2.461759 2.799852 2.424769 1.417141 7 H 2.140562 3.447528 3.884945 3.402906 2.153611 8 C 3.755486 4.309175 3.742833 2.472269 1.438739 9 O 4.307121 5.152257 4.816846 3.633332 2.388281 10 H 4.584103 4.864458 3.992152 2.617445 2.152298 11 H 3.879250 3.441210 2.137529 1.088839 2.157683 12 H 3.423749 2.168220 1.084267 2.143946 3.422057 13 O 2.326167 1.215456 2.326618 3.566283 4.086067 14 H 1.084674 2.167858 3.421652 3.875067 3.418253 6 7 8 9 10 6 C 0.000000 7 H 1.085305 0.000000 8 C 2.499083 2.706718 0.000000 9 O 2.937200 2.656935 1.229728 0.000000 10 H 3.454216 3.797879 1.111964 2.015208 0.000000 11 H 3.408788 4.296524 2.670750 3.900437 2.338394 12 H 3.884045 4.969189 4.615274 5.756468 4.669119 13 O 3.567920 4.460810 5.524628 6.350378 6.057859 14 H 2.140710 2.478972 4.637356 4.996868 5.550629 11 12 13 14 11 H 0.000000 12 H 2.472584 0.000000 13 O 4.457890 2.592597 0.000000 14 H 4.963854 4.314390 2.585890 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997908 -1.235491 -0.000000 2 6 0 -0.295894 -1.873013 -0.000000 3 6 0 -1.432393 -0.989556 -0.000000 4 6 0 -1.278957 0.377837 -0.000000 5 6 0 0.000000 0.982315 0.000000 6 6 0 1.133259 0.131426 0.000000 7 1 0 2.117390 0.588999 0.000000 8 6 0 0.120309 2.416015 0.000000 9 8 0 1.162673 3.068478 0.000000 10 1 0 -0.849604 2.959828 0.000000 11 1 0 -2.157331 1.021288 -0.000000 12 1 0 -2.419887 -1.437316 -0.000000 13 8 0 -0.416162 -3.082504 -0.000000 14 1 0 1.871959 -1.877794 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1305464 1.0267282 0.8555208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.6649993734 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.93D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198897/Gau-1541613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.000000 0.000000 -0.010672 Ang= -1.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -420.390764374 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012071092 -0.000000000 -0.014408792 2 6 0.031353470 -0.000000000 -0.017923458 3 6 0.017985614 0.000000000 -0.002984785 4 6 -0.005902603 -0.000000000 0.003282749 5 6 0.008034015 0.000000000 -0.001811228 6 6 -0.006477144 -0.000000000 0.003136395 7 1 0.000852782 0.000000000 -0.000115156 8 6 -0.008579436 -0.000000000 0.003887946 9 8 0.003413457 -0.000000000 -0.007246249 10 1 0.001102467 0.000000000 0.002384612 11 1 0.000257238 -0.000000000 -0.000319038 12 1 -0.001271806 -0.000000000 0.000627955 13 8 -0.051812878 0.000000000 0.030656666 14 1 -0.001026268 0.000000000 0.000832384 ------------------------------------------------------------------- Cartesian Forces: Max 0.051812878 RMS 0.011896474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060203032 RMS 0.008176869 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.23D-02 DEPred=-2.18D-02 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 8.4853D-01 1.0389D+00 Trust test= 5.66D-01 RLast= 3.46D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01274 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15726 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.20268 0.22005 0.22775 0.23131 Eigenvalues --- 0.24987 0.25000 0.28490 0.34361 0.34812 Eigenvalues --- 0.34813 0.34813 0.34902 0.36277 0.38227 Eigenvalues --- 0.40196 0.41787 0.41790 0.45342 0.56715 Eigenvalues --- 0.78960 RFO step: Lambda=-4.28671872D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.22631. Iteration 1 RMS(Cart)= 0.02104006 RMS(Int)= 0.00022869 Iteration 2 RMS(Cart)= 0.00024091 RMS(Int)= 0.00001108 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001108 ClnCor: largest displacement from symmetrization is 1.70D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72564 0.01224 -0.01062 0.03550 0.02489 2.75053 R2 2.59573 -0.00405 0.00842 -0.02437 -0.01595 2.57978 R3 2.04974 0.00050 -0.00001 -0.00004 -0.00005 2.04969 R4 2.72024 0.01148 -0.01040 0.03336 0.02297 2.74321 R5 2.29688 0.06020 0.06705 0.01982 0.08687 2.38375 R6 2.60022 -0.00386 0.00790 -0.02313 -0.01523 2.58498 R7 2.04897 0.00062 0.00020 -0.00006 0.00014 2.04911 R8 2.67323 0.00127 -0.00106 0.00045 -0.00063 2.67260 R9 2.05761 0.00007 -0.00056 0.00039 -0.00017 2.05743 R10 2.67801 0.00087 -0.00271 0.00159 -0.00114 2.67687 R11 2.71882 -0.00304 0.01838 -0.04883 -0.03045 2.68838 R12 2.05093 0.00011 -0.00012 -0.00066 -0.00077 2.05016 R13 2.32385 0.00761 0.00734 -0.00479 0.00255 2.32640 R14 2.10131 0.00229 -0.00618 0.01503 0.00885 2.11016 A1 2.12733 0.00318 -0.00545 0.02154 0.01610 2.14343 A2 2.05002 -0.00284 0.00685 -0.02609 -0.01925 2.03077 A3 2.10584 -0.00034 -0.00140 0.00455 0.00315 2.10899 A4 2.02298 -0.00863 0.01297 -0.04597 -0.03296 1.99002 A5 2.12774 0.00429 -0.00603 0.02217 0.01612 2.14386 A6 2.13246 0.00434 -0.00694 0.02381 0.01685 2.14931 A7 2.11983 0.00249 -0.00543 0.01802 0.01261 2.13244 A8 2.05511 -0.00256 0.00632 -0.02380 -0.01749 2.03762 A9 2.10824 0.00006 -0.00089 0.00578 0.00489 2.11313 A10 2.12405 0.00250 -0.00439 0.01461 0.01020 2.13425 A11 2.09129 -0.00083 -0.00005 -0.00085 -0.00089 2.09040 A12 2.06784 -0.00166 0.00444 -0.01376 -0.00930 2.05854 A13 2.05604 -0.00132 0.00647 -0.01895 -0.01252 2.04353 A14 2.09603 0.00030 -0.00022 0.00319 0.00299 2.09902 A15 2.13111 0.00102 -0.00624 0.01576 0.00953 2.14064 A16 2.11613 0.00178 -0.00416 0.01076 0.00657 2.12271 A17 2.10471 -0.00002 -0.00055 0.00537 0.00483 2.10954 A18 2.06234 -0.00176 0.00471 -0.01613 -0.01140 2.05094 A19 2.21379 0.00477 -0.01259 0.04611 0.03352 2.24732 A20 1.99809 -0.00374 0.01147 -0.04156 -0.03009 1.96800 A21 2.07131 -0.00103 0.00112 -0.00455 -0.00344 2.06787 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.060203 0.000450 NO RMS Force 0.008177 0.000300 NO Maximum Displacement 0.091668 0.001800 NO RMS Displacement 0.021068 0.001200 NO Predicted change in Energy=-3.726872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026903 -0.000000 -0.001236 2 6 0 -0.025253 0.000000 1.453348 3 6 0 1.278659 0.000000 2.091375 4 6 0 2.441905 0.000000 1.371620 5 6 0 2.455149 0.000000 -0.042597 6 6 0 1.200061 -0.000000 -0.699354 7 1 0 1.202181 -0.000000 -1.784248 8 6 0 3.690540 0.000000 -0.748059 9 8 0 3.883833 -0.000000 -1.963866 10 1 0 4.576273 0.000000 -0.068076 11 1 0 3.398878 0.000000 1.890824 12 1 0 1.291408 0.000000 3.175644 13 8 0 -1.108989 0.000000 2.098880 14 1 0 -0.927132 -0.000000 -0.517256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455518 0.000000 3 C 2.438425 1.451643 0.000000 4 C 2.777943 2.468512 1.367914 0.000000 5 C 2.428598 2.896592 2.436794 1.414279 0.000000 6 C 1.365162 2.476998 2.791836 2.414770 1.416537 7 H 2.135511 3.462459 3.876378 3.390637 2.145525 8 C 3.738981 4.318948 3.725528 2.460108 1.422627 9 O 4.327566 5.192139 4.819949 3.633817 2.394246 10 H 4.549861 4.846522 3.941762 2.574539 2.121277 11 H 3.866537 3.451965 2.129683 1.088747 2.151451 12 H 3.419289 2.167926 1.084344 2.139660 3.422188 13 O 2.387622 1.261426 2.387660 3.624604 4.158005 14 H 1.084647 2.167179 3.416207 3.862417 3.415424 6 7 8 9 10 6 C 0.000000 7 H 1.084896 0.000000 8 C 2.490956 2.695481 0.000000 9 O 2.966753 2.687661 1.231076 0.000000 10 H 3.434723 3.785465 1.116647 2.018290 0.000000 11 H 3.397620 4.281546 2.654953 3.885076 2.285508 12 H 3.876075 4.960694 4.599052 5.756321 4.616498 13 O 3.627923 4.518870 5.580371 6.436939 6.084234 14 H 2.134972 2.477749 4.623436 5.023750 5.521705 11 12 13 14 11 H 0.000000 12 H 2.468237 0.000000 13 O 4.512666 2.630841 0.000000 14 H 4.951082 4.308066 2.622450 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009633 -1.214366 -0.000000 2 6 0 -0.280318 -1.888578 -0.000000 3 6 0 -1.418185 -0.987176 -0.000000 4 6 0 -1.270306 0.372721 0.000000 5 6 0 -0.000000 0.994419 0.000000 6 6 0 1.133716 0.145146 -0.000000 7 1 0 2.111677 0.614816 0.000000 8 6 0 0.103877 2.413249 0.000000 9 8 0 1.117532 3.111855 0.000000 10 1 0 -0.891546 2.919247 0.000000 11 1 0 -2.151377 1.012319 0.000000 12 1 0 -2.401993 -1.443162 -0.000000 13 8 0 -0.395509 -3.144733 -0.000000 14 1 0 1.886564 -1.852685 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1772232 1.0089159 0.8443688 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.8610575507 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.86D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198897/Gau-1541613.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.000000 -0.000000 -0.005405 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -420.393460105 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003887298 -0.000000000 0.001362127 2 6 -0.002198468 0.000000000 0.001638085 3 6 -0.003289068 0.000000000 0.002137148 4 6 0.001332764 0.000000000 0.000179241 5 6 -0.005034936 -0.000000000 0.001238102 6 6 0.000217836 -0.000000000 -0.000707849 7 1 -0.000481003 -0.000000000 -0.000616295 8 6 0.006835153 0.000000000 0.003311634 9 8 -0.000506477 -0.000000000 -0.005203322 10 1 0.001042769 0.000000000 -0.000127156 11 1 0.000047702 0.000000000 0.000360317 12 1 0.000177732 0.000000000 0.000902534 13 8 0.006551589 0.000000000 -0.003956144 14 1 -0.000808294 -0.000000000 -0.000518422 ------------------------------------------------------------------- Cartesian Forces: Max 0.006835153 RMS 0.002269443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007653252 RMS 0.001746232 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.70D-03 DEPred=-3.73D-03 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.4270D+00 3.7516D-01 Trust test= 7.23D-01 RLast= 1.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01267 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.14860 0.16000 0.16000 0.16003 Eigenvalues --- 0.16015 0.18967 0.22006 0.22787 0.23063 Eigenvalues --- 0.24985 0.25000 0.29387 0.34142 0.34813 Eigenvalues --- 0.34813 0.34814 0.34979 0.36239 0.38173 Eigenvalues --- 0.40148 0.41787 0.41790 0.48089 0.71260 Eigenvalues --- 0.78688 RFO step: Lambda=-2.39012095D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.17563. Iteration 1 RMS(Cart)= 0.00779944 RMS(Int)= 0.00003146 Iteration 2 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 ClnCor: largest displacement from symmetrization is 1.35D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75053 -0.00084 -0.00437 -0.00065 -0.00503 2.74551 R2 2.57978 0.00195 0.00280 0.00230 0.00510 2.58488 R3 2.04969 0.00096 0.00001 0.00193 0.00194 2.05162 R4 2.74321 -0.00099 -0.00403 -0.00125 -0.00529 2.73792 R5 2.38375 -0.00765 -0.01526 0.00773 -0.00753 2.37622 R6 2.58498 0.00183 0.00268 0.00205 0.00472 2.58971 R7 2.04911 0.00090 -0.00003 0.00190 0.00187 2.05098 R8 2.67260 0.00201 0.00011 0.00318 0.00329 2.67589 R9 2.05743 0.00021 0.00003 0.00024 0.00027 2.05770 R10 2.67687 0.00276 0.00020 0.00409 0.00429 2.68116 R11 2.68838 0.00740 0.00535 0.01871 0.02406 2.71244 R12 2.05016 0.00062 0.00014 0.00107 0.00120 2.05136 R13 2.32640 0.00506 -0.00045 0.00622 0.00577 2.33217 R14 2.11016 0.00075 -0.00155 0.00160 0.00005 2.11020 A1 2.14343 -0.00149 -0.00283 -0.00458 -0.00741 2.13602 A2 2.03077 0.00082 0.00338 0.00264 0.00602 2.03679 A3 2.10899 0.00067 -0.00055 0.00194 0.00139 2.11037 A4 1.99002 0.00293 0.00579 0.00737 0.01316 2.00318 A5 2.14386 -0.00152 -0.00283 -0.00378 -0.00661 2.13725 A6 2.14931 -0.00141 -0.00296 -0.00359 -0.00655 2.14276 A7 2.13244 -0.00108 -0.00221 -0.00389 -0.00610 2.12634 A8 2.03762 0.00071 0.00307 0.00255 0.00562 2.04324 A9 2.11313 0.00037 -0.00086 0.00134 0.00048 2.11361 A10 2.13425 -0.00014 -0.00179 0.00029 -0.00150 2.13275 A11 2.09040 -0.00023 0.00016 -0.00186 -0.00171 2.08869 A12 2.05854 0.00037 0.00163 0.00157 0.00321 2.06174 A13 2.04353 -0.00024 0.00220 0.00027 0.00247 2.04599 A14 2.09902 -0.00013 -0.00052 -0.00055 -0.00107 2.09794 A15 2.14064 0.00037 -0.00167 0.00028 -0.00139 2.13925 A16 2.12271 0.00003 -0.00115 0.00053 -0.00062 2.12209 A17 2.10954 -0.00051 -0.00085 -0.00244 -0.00329 2.10626 A18 2.05094 0.00048 0.00200 0.00190 0.00390 2.05484 A19 2.24732 -0.00256 -0.00589 -0.00724 -0.01313 2.23419 A20 1.96800 0.00206 0.00528 0.00736 0.01265 1.98064 A21 2.06787 0.00050 0.00060 -0.00012 0.00048 2.06835 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007653 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.034373 0.001800 NO RMS Displacement 0.007795 0.001200 NO Predicted change in Energy=-2.168894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021461 -0.000000 -0.001730 2 6 0 -0.022245 0.000000 1.450471 3 6 0 1.274401 0.000000 2.096891 4 6 0 2.440713 0.000000 1.377342 5 6 0 2.453697 0.000000 -0.038618 6 6 0 1.198094 -0.000000 -0.699283 7 1 0 1.198444 -0.000000 -1.784815 8 6 0 3.700770 0.000000 -0.749298 9 8 0 3.879598 -0.000000 -1.970403 10 1 0 4.594463 0.000000 -0.079768 11 1 0 3.396243 0.000000 1.899493 12 1 0 1.285226 0.000000 3.182171 13 8 0 -1.103108 0.000000 2.093039 14 1 0 -0.933339 -0.000000 -0.518493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452859 0.000000 3 C 2.444190 1.448844 0.000000 4 C 2.784711 2.464044 1.370414 0.000000 5 C 2.432515 2.889235 2.439495 1.416020 0.000000 6 C 1.367862 2.471977 2.797215 2.420015 1.418808 7 H 2.136511 3.457913 3.882449 3.397421 2.150549 8 C 3.754487 4.324330 3.740061 2.471911 1.435360 9 O 4.331384 5.189100 4.830106 3.643869 2.401038 10 H 4.573667 4.863705 3.969969 2.600348 2.141161 11 H 3.873473 3.447851 2.131004 1.088889 2.155149 12 H 3.425540 2.169854 1.085334 2.143026 3.426194 13 O 2.377544 1.257441 2.377512 3.615369 4.146664 14 H 1.085673 2.169541 3.422622 3.870195 3.420861 6 7 8 9 10 6 C 0.000000 7 H 1.085532 0.000000 8 C 2.503176 2.708123 0.000000 9 O 2.967525 2.687569 1.234129 0.000000 10 H 3.452408 3.800017 1.116672 2.021270 0.000000 11 H 3.403747 4.290040 2.666239 3.899965 2.313699 12 H 3.882432 4.967744 4.614250 5.768863 4.646643 13 O 3.618369 4.509423 5.581768 6.429535 6.097820 14 H 2.139087 2.479530 4.639853 5.027166 5.545184 11 12 13 14 11 H 0.000000 12 H 2.470153 0.000000 13 O 4.503512 2.624947 0.000000 14 H 4.959025 4.314735 2.617044 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007803 -1.222842 0.000000 2 6 0 -0.285915 -1.883970 -0.000000 3 6 0 -1.425159 -0.988831 -0.000000 4 6 0 -1.274117 0.373234 -0.000000 5 6 0 -0.000000 0.991083 -0.000000 6 6 0 1.134549 0.139135 0.000000 7 1 0 2.115449 0.604123 0.000000 8 6 0 0.108456 2.422340 0.000000 9 8 0 1.135481 3.106661 0.000000 10 1 0 -0.879186 2.943416 -0.000000 11 1 0 -2.155035 1.013283 -0.000000 12 1 0 -2.410615 -1.443612 -0.000000 13 8 0 -0.403963 -3.135857 -0.000000 14 1 0 1.883539 -1.864537 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1474368 1.0091326 0.8437242 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.5361706072 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.89D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198897/Gau-1541613.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 -0.000000 0.001760 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -420.393657704 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000689619 -0.000000000 -0.001115813 2 6 -0.002445378 -0.000000000 0.001643600 3 6 0.001097706 0.000000000 -0.000080387 4 6 -0.000179235 -0.000000000 0.000018002 5 6 0.001889703 0.000000000 -0.001177500 6 6 -0.000273772 0.000000000 0.000277049 7 1 0.000081041 -0.000000000 -0.000134153 8 6 -0.001305580 0.000000000 0.001041252 9 8 -0.000122600 -0.000000000 -0.000159462 10 1 -0.000272095 -0.000000000 0.000121331 11 1 0.000120664 0.000000000 -0.000000684 12 1 -0.000201185 -0.000000000 0.000003880 13 8 0.001014290 0.000000000 -0.000638540 14 1 -0.000093177 0.000000000 0.000201427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445378 RMS 0.000711108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001973901 RMS 0.000353618 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.98D-04 DEPred=-2.17D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 1.4270D+00 1.2053D-01 Trust test= 9.11D-01 RLast= 4.02D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01269 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15209 0.15979 0.16000 0.16004 Eigenvalues --- 0.16022 0.19106 0.22006 0.22755 0.23168 Eigenvalues --- 0.24935 0.25000 0.32415 0.34471 0.34811 Eigenvalues --- 0.34813 0.34830 0.35088 0.36784 0.38223 Eigenvalues --- 0.40790 0.41780 0.41807 0.46638 0.67953 Eigenvalues --- 0.80419 RFO step: Lambda=-1.73363339D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.12834. Iteration 1 RMS(Cart)= 0.00141244 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 1.51D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74551 0.00091 0.00065 0.00252 0.00316 2.74867 R2 2.58488 -0.00007 -0.00065 0.00001 -0.00064 2.58424 R3 2.05162 -0.00001 -0.00025 0.00043 0.00019 2.05181 R4 2.73792 0.00075 0.00068 0.00207 0.00275 2.74066 R5 2.37622 -0.00120 0.00097 -0.00393 -0.00297 2.37325 R6 2.58971 0.00002 -0.00061 0.00017 -0.00043 2.58927 R7 2.05098 0.00000 -0.00024 0.00045 0.00021 2.05120 R8 2.67589 0.00006 -0.00042 0.00089 0.00047 2.67636 R9 2.05770 0.00011 -0.00003 0.00037 0.00033 2.05803 R10 2.68116 0.00006 -0.00055 0.00119 0.00064 2.68180 R11 2.71244 -0.00197 -0.00309 -0.00249 -0.00558 2.70685 R12 2.05136 0.00013 -0.00015 0.00061 0.00046 2.05181 R13 2.33217 0.00014 -0.00074 0.00118 0.00044 2.33260 R14 2.11020 -0.00014 -0.00001 0.00033 0.00033 2.11053 A1 2.13602 0.00021 0.00095 0.00027 0.00122 2.13724 A2 2.03679 -0.00033 -0.00077 -0.00155 -0.00233 2.03446 A3 2.11037 0.00012 -0.00018 0.00128 0.00111 2.11148 A4 2.00318 -0.00058 -0.00169 -0.00114 -0.00283 2.00035 A5 2.13725 0.00025 0.00085 0.00039 0.00124 2.13849 A6 2.14276 0.00033 0.00084 0.00074 0.00159 2.14434 A7 2.12634 0.00018 0.00078 0.00032 0.00110 2.12743 A8 2.04324 -0.00030 -0.00072 -0.00136 -0.00208 2.04116 A9 2.11361 0.00012 -0.00006 0.00105 0.00099 2.11459 A10 2.13275 0.00013 0.00019 0.00068 0.00087 2.13362 A11 2.08869 -0.00001 0.00022 -0.00022 0.00000 2.08869 A12 2.06174 -0.00013 -0.00041 -0.00046 -0.00087 2.06087 A13 2.04599 -0.00004 -0.00032 -0.00074 -0.00105 2.04494 A14 2.09794 -0.00013 0.00014 -0.00041 -0.00027 2.09767 A15 2.13925 0.00017 0.00018 0.00115 0.00133 2.14058 A16 2.12209 0.00010 0.00008 0.00061 0.00069 2.12278 A17 2.10626 0.00003 0.00042 -0.00019 0.00023 2.10649 A18 2.05484 -0.00013 -0.00050 -0.00042 -0.00092 2.05392 A19 2.23419 -0.00004 0.00169 -0.00125 0.00044 2.23463 A20 1.98064 -0.00025 -0.00162 -0.00036 -0.00198 1.97866 A21 2.06835 0.00030 -0.00006 0.00160 0.00154 2.06990 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.006080 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-1.289602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021942 -0.000000 -0.002326 2 6 0 -0.023482 -0.000000 1.451495 3 6 0 1.275551 0.000000 2.096379 4 6 0 2.441249 0.000000 1.376271 5 6 0 2.454641 0.000000 -0.039933 6 6 0 1.198231 -0.000000 -0.699792 7 1 0 1.198751 -0.000000 -1.785566 8 6 0 3.699545 0.000000 -0.748453 9 8 0 3.879626 -0.000000 -1.969606 10 1 0 4.591671 0.000000 -0.076550 11 1 0 3.397238 0.000000 1.897948 12 1 0 1.285939 0.000000 3.181777 13 8 0 -1.102933 -0.000000 2.093364 14 1 0 -0.933553 -0.000000 -0.518009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454531 0.000000 3 C 2.444606 1.450297 0.000000 4 C 2.784525 2.465878 1.370185 0.000000 5 C 2.432989 2.892308 2.440099 1.416268 0.000000 6 C 1.367521 2.473989 2.797240 2.419739 1.419148 7 H 2.136545 3.460118 3.882705 3.397207 2.150464 8 C 3.752528 4.324430 3.737487 2.469364 1.432406 9 O 4.330348 5.190201 4.828399 3.641953 2.398796 10 H 4.570332 4.861539 3.964628 2.595189 2.137344 11 H 3.873456 3.449731 2.130946 1.089064 2.154964 12 H 3.425814 2.169898 1.085447 2.143500 3.427138 13 O 2.378500 1.255871 2.378486 3.615999 4.148167 14 H 1.085771 2.169603 3.422742 3.870089 3.421756 6 7 8 9 10 6 C 0.000000 7 H 1.085774 0.000000 8 C 2.501787 2.707318 0.000000 9 O 2.966868 2.687184 1.234360 0.000000 10 H 3.450198 3.799032 1.116845 2.022540 0.000000 11 H 3.403510 4.289710 2.663611 3.897521 2.307664 12 H 3.882560 4.968108 4.612179 5.767491 4.641612 13 O 3.618989 4.510416 5.580297 6.429123 6.094018 14 H 2.139520 2.480609 4.638825 5.027308 5.542832 11 12 13 14 11 H 0.000000 12 H 2.470992 0.000000 13 O 4.504412 2.625139 0.000000 14 H 4.959092 4.314459 2.616860 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009093 -1.221455 -0.000000 2 6 0 -0.284833 -1.885846 0.000000 3 6 0 -1.424416 -0.988788 0.000000 4 6 0 -1.273677 0.373080 0.000000 5 6 0 -0.000000 0.992403 -0.000000 6 6 0 1.134837 0.140273 -0.000000 7 1 0 2.115516 0.606290 -0.000000 8 6 0 0.106310 2.420859 -0.000000 9 8 0 1.132304 3.107140 -0.000000 10 1 0 -0.883213 2.938727 -0.000000 11 1 0 -2.154865 1.013055 0.000000 12 1 0 -2.409433 -1.444789 0.000000 13 8 0 -0.401871 -3.136251 0.000000 14 1 0 1.884655 -1.863553 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1479563 1.0093093 0.8438616 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.5642330827 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.90D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198897/Gau-1541613.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000381 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -420.393671217 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062913 -0.000000000 -0.000242612 2 6 -0.000099554 0.000000000 0.000156413 3 6 0.000139332 0.000000000 0.000065397 4 6 -0.000053467 -0.000000000 0.000036010 5 6 0.000027117 -0.000000000 -0.000105987 6 6 -0.000064507 -0.000000000 0.000025932 7 1 0.000008959 0.000000000 0.000009875 8 6 0.000043496 0.000000000 0.000347110 9 8 0.000041672 -0.000000000 -0.000136811 10 1 -0.000100227 -0.000000000 -0.000159212 11 1 0.000005866 0.000000000 0.000001419 12 1 -0.000025994 -0.000000000 -0.000019886 13 8 0.000008341 -0.000000000 -0.000020758 14 1 0.000006053 0.000000000 0.000043111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347110 RMS 0.000087797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175599 RMS 0.000041880 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.35D-05 DEPred=-1.29D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.92D-03 DXNew= 1.4270D+00 2.9769D-02 Trust test= 1.05D+00 RLast= 9.92D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01268 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.14981 0.15961 0.16000 0.16005 Eigenvalues --- 0.16225 0.19306 0.21963 0.22544 0.23258 Eigenvalues --- 0.24892 0.25002 0.32186 0.34384 0.34755 Eigenvalues --- 0.34813 0.34814 0.35133 0.35247 0.38200 Eigenvalues --- 0.41015 0.41728 0.41789 0.46656 0.67098 Eigenvalues --- 0.78216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-3.60612258D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04761 -0.04761 Iteration 1 RMS(Cart)= 0.00012761 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.43D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74867 0.00016 0.00015 0.00034 0.00049 2.74916 R2 2.58424 -0.00006 -0.00003 -0.00017 -0.00020 2.58404 R3 2.05181 -0.00003 0.00001 -0.00007 -0.00006 2.05175 R4 2.74066 0.00007 0.00013 0.00013 0.00026 2.74092 R5 2.37325 -0.00002 -0.00014 -0.00002 -0.00016 2.37309 R6 2.58927 -0.00003 -0.00002 -0.00008 -0.00010 2.58917 R7 2.05120 -0.00002 0.00001 -0.00006 -0.00005 2.05115 R8 2.67636 0.00006 0.00002 0.00014 0.00016 2.67652 R9 2.05803 0.00001 0.00002 0.00001 0.00002 2.05806 R10 2.68180 0.00001 0.00003 0.00001 0.00004 2.68184 R11 2.70685 -0.00004 -0.00027 0.00008 -0.00019 2.70667 R12 2.05181 -0.00001 0.00002 -0.00004 -0.00002 2.05180 R13 2.33260 0.00014 0.00002 0.00020 0.00022 2.33282 R14 2.11053 -0.00018 0.00002 -0.00051 -0.00049 2.11004 A1 2.13724 0.00000 0.00006 -0.00002 0.00004 2.13728 A2 2.03446 -0.00004 -0.00011 -0.00018 -0.00030 2.03417 A3 2.11148 0.00003 0.00005 0.00021 0.00026 2.11174 A4 2.00035 -0.00001 -0.00013 0.00005 -0.00008 2.00027 A5 2.13849 -0.00001 0.00006 -0.00009 -0.00003 2.13845 A6 2.14434 0.00002 0.00008 0.00004 0.00011 2.14446 A7 2.12743 -0.00003 0.00005 -0.00015 -0.00010 2.12734 A8 2.04116 -0.00001 -0.00010 -0.00007 -0.00016 2.04099 A9 2.11459 0.00004 0.00005 0.00021 0.00026 2.11485 A10 2.13362 0.00002 0.00004 0.00010 0.00014 2.13376 A11 2.08869 -0.00001 0.00000 -0.00006 -0.00006 2.08864 A12 2.06087 -0.00001 -0.00004 -0.00004 -0.00008 2.06079 A13 2.04494 0.00001 -0.00005 0.00003 -0.00002 2.04492 A14 2.09767 -0.00001 -0.00001 -0.00003 -0.00004 2.09763 A15 2.14058 -0.00000 0.00006 -0.00000 0.00006 2.14064 A16 2.12278 0.00000 0.00003 -0.00002 0.00002 2.12280 A17 2.10649 0.00001 0.00001 0.00005 0.00006 2.10655 A18 2.05392 -0.00001 -0.00004 -0.00003 -0.00008 2.05384 A19 2.23463 -0.00001 0.00002 -0.00006 -0.00004 2.23458 A20 1.97866 0.00008 -0.00009 0.00055 0.00046 1.97912 A21 2.06990 -0.00006 0.00007 -0.00049 -0.00042 2.06948 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.803063D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4545 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.3675 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4503 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.2559 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3702 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0854 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4163 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4191 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4324 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0858 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2344 -DE/DX = 0.0001 ! ! R14 R(8,10) 1.1168 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 122.4549 -DE/DX = 0.0 ! ! A2 A(2,1,14) 116.5662 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.9789 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6118 -DE/DX = 0.0 ! ! A5 A(1,2,13) 122.5264 -DE/DX = 0.0 ! ! A6 A(3,2,13) 122.8619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.893 -DE/DX = 0.0 ! ! A8 A(2,3,12) 116.9497 -DE/DX = 0.0 ! ! A9 A(4,3,12) 121.1573 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.2474 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.6734 -DE/DX = 0.0 ! ! A12 A(5,4,11) 118.0792 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.1664 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.1875 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.646 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6265 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.6927 -DE/DX = 0.0 ! ! A18 A(5,6,7) 117.6808 -DE/DX = 0.0 ! ! A19 A(5,8,9) 128.0346 -DE/DX = 0.0 ! ! A20 A(5,8,10) 113.3691 -DE/DX = 0.0001 ! ! A21 A(9,8,10) 118.5963 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021942 -0.000000 -0.002326 2 6 0 -0.023482 -0.000000 1.451495 3 6 0 1.275551 0.000000 2.096379 4 6 0 2.441249 0.000000 1.376271 5 6 0 2.454641 0.000000 -0.039933 6 6 0 1.198231 -0.000000 -0.699792 7 1 0 1.198751 -0.000000 -1.785566 8 6 0 3.699545 0.000000 -0.748453 9 8 0 3.879626 -0.000000 -1.969606 10 1 0 4.591671 0.000000 -0.076550 11 1 0 3.397238 0.000000 1.897948 12 1 0 1.285939 0.000000 3.181777 13 8 0 -1.102933 -0.000000 2.093364 14 1 0 -0.933553 -0.000000 -0.518009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454531 0.000000 3 C 2.444606 1.450297 0.000000 4 C 2.784525 2.465878 1.370185 0.000000 5 C 2.432989 2.892308 2.440099 1.416268 0.000000 6 C 1.367521 2.473989 2.797240 2.419739 1.419148 7 H 2.136545 3.460118 3.882705 3.397207 2.150464 8 C 3.752528 4.324430 3.737487 2.469364 1.432406 9 O 4.330348 5.190201 4.828399 3.641953 2.398796 10 H 4.570332 4.861539 3.964628 2.595189 2.137344 11 H 3.873456 3.449731 2.130946 1.089064 2.154964 12 H 3.425814 2.169898 1.085447 2.143500 3.427138 13 O 2.378500 1.255871 2.378486 3.615999 4.148167 14 H 1.085771 2.169603 3.422742 3.870089 3.421756 6 7 8 9 10 6 C 0.000000 7 H 1.085774 0.000000 8 C 2.501787 2.707318 0.000000 9 O 2.966868 2.687184 1.234360 0.000000 10 H 3.450198 3.799032 1.116845 2.022540 0.000000 11 H 3.403510 4.289710 2.663611 3.897521 2.307664 12 H 3.882560 4.968108 4.612179 5.767491 4.641612 13 O 3.618989 4.510416 5.580297 6.429123 6.094018 14 H 2.139520 2.480609 4.638825 5.027308 5.542832 11 12 13 14 11 H 0.000000 12 H 2.470992 0.000000 13 O 4.504412 2.625139 0.000000 14 H 4.959092 4.314459 2.616860 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009093 -1.221455 -0.000000 2 6 0 -0.284833 -1.885846 0.000000 3 6 0 -1.424416 -0.988788 0.000000 4 6 0 -1.273677 0.373080 0.000000 5 6 0 0.000000 0.992403 -0.000000 6 6 0 1.134837 0.140273 -0.000000 7 1 0 2.115516 0.606290 -0.000000 8 6 0 0.106310 2.420859 -0.000000 9 8 0 1.132304 3.107140 -0.000000 10 1 0 -0.883213 2.938727 0.000000 11 1 0 -2.154865 1.013055 0.000000 12 1 0 -2.409433 -1.444789 0.000000 13 8 0 -0.401871 -3.136251 0.000000 14 1 0 1.884655 -1.863553 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1479563 1.0093093 0.8438616 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.95464 -18.91370 -10.09909 -10.07505 -10.03860 Alpha occ. eigenvalues -- -10.03311 -10.01889 -10.01565 -10.01396 -0.87781 Alpha occ. eigenvalues -- -0.83750 -0.69910 -0.60510 -0.58954 -0.47891 Alpha occ. eigenvalues -- -0.45860 -0.41780 -0.35495 -0.32177 -0.30796 Alpha occ. eigenvalues -- -0.28071 -0.27714 -0.26662 -0.25614 -0.22856 Alpha occ. eigenvalues -- -0.22731 -0.20115 -0.16639 -0.11831 -0.10919 Alpha occ. eigenvalues -- -0.07964 -0.04985 Alpha virt. eigenvalues -- 0.09750 0.11655 0.13190 0.13287 0.13945 Alpha virt. eigenvalues -- 0.15520 0.15827 0.16211 0.18082 0.18880 Alpha virt. eigenvalues -- 0.19212 0.20013 0.20227 0.21228 0.22174 Alpha virt. eigenvalues -- 0.23944 0.24413 0.25629 0.25778 0.26478 Alpha virt. eigenvalues -- 0.26527 0.28047 0.28343 0.28455 0.29749 Alpha virt. eigenvalues -- 0.30522 0.31591 0.32170 0.33113 0.33314 Alpha virt. eigenvalues -- 0.34049 0.34401 0.34589 0.36318 0.36879 Alpha virt. eigenvalues -- 0.37401 0.38729 0.39040 0.40508 0.41835 Alpha virt. eigenvalues -- 0.42250 0.42534 0.43330 0.44961 0.45932 Alpha virt. eigenvalues -- 0.47275 0.48177 0.50957 0.52986 0.54156 Alpha virt. eigenvalues -- 0.55674 0.59363 0.62077 0.63101 0.63385 Alpha virt. eigenvalues -- 0.65351 0.65475 0.65968 0.67356 0.68159 Alpha virt. eigenvalues -- 0.68370 0.71684 0.72328 0.73582 0.74093 Alpha virt. eigenvalues -- 0.74124 0.76749 0.77284 0.78780 0.79219 Alpha virt. eigenvalues -- 0.82344 0.82835 0.83199 0.85069 0.86022 Alpha virt. eigenvalues -- 0.88581 0.88882 0.90977 0.91280 0.91699 Alpha virt. eigenvalues -- 0.92462 0.93608 0.95740 0.96368 0.97429 Alpha virt. eigenvalues -- 0.99216 1.01417 1.02403 1.02609 1.05397 Alpha virt. eigenvalues -- 1.05437 1.09937 1.16203 1.17863 1.19169 Alpha virt. eigenvalues -- 1.20764 1.21877 1.25389 1.27681 1.27828 Alpha virt. eigenvalues -- 1.29679 1.30568 1.31965 1.35241 1.36017 Alpha virt. eigenvalues -- 1.38151 1.38387 1.38822 1.39288 1.41779 Alpha virt. eigenvalues -- 1.44073 1.47662 1.49108 1.49527 1.51235 Alpha virt. eigenvalues -- 1.53570 1.58563 1.61195 1.64149 1.64725 Alpha virt. eigenvalues -- 1.66857 1.71428 1.76294 1.77031 1.80317 Alpha virt. eigenvalues -- 1.81755 1.85831 1.86451 1.87583 1.91384 Alpha virt. eigenvalues -- 1.91941 1.94724 1.95468 1.98795 2.03679 Alpha virt. eigenvalues -- 2.07451 2.12139 2.13881 2.18649 2.22646 Alpha virt. eigenvalues -- 2.23887 2.30921 2.39540 2.44702 2.47431 Alpha virt. eigenvalues -- 2.53595 2.62221 2.64409 2.71248 2.74887 Alpha virt. eigenvalues -- 2.78562 2.81293 2.81420 2.84399 2.88362 Alpha virt. eigenvalues -- 2.88763 2.89706 2.90617 2.91353 3.00237 Alpha virt. eigenvalues -- 3.00611 3.02477 3.03685 3.07497 3.15055 Alpha virt. eigenvalues -- 3.23485 3.24028 3.25600 3.26068 3.29193 Alpha virt. eigenvalues -- 3.29328 3.29703 3.38359 3.44343 3.46336 Alpha virt. eigenvalues -- 3.48394 3.48578 3.50806 3.50966 3.53026 Alpha virt. eigenvalues -- 3.53189 3.54966 3.60232 3.60639 3.62958 Alpha virt. eigenvalues -- 3.63033 3.69494 3.70373 3.72442 3.73084 Alpha virt. eigenvalues -- 3.75098 3.75870 3.80064 3.80473 3.83839 Alpha virt. eigenvalues -- 3.84755 3.86573 3.90424 3.91170 3.93140 Alpha virt. eigenvalues -- 3.97036 4.03820 4.06717 4.08943 4.10095 Alpha virt. eigenvalues -- 4.18031 4.22972 4.25226 4.27856 4.32738 Alpha virt. eigenvalues -- 4.57079 4.67922 4.84470 4.86920 5.06479 Alpha virt. eigenvalues -- 5.19711 5.25994 5.31036 5.38066 5.59610 Alpha virt. eigenvalues -- 6.16321 6.19787 6.95472 7.00594 7.01791 Alpha virt. eigenvalues -- 7.07105 7.17636 7.22670 7.38046 7.39497 Alpha virt. eigenvalues -- 7.44154 7.46728 23.88127 24.10953 24.19328 Alpha virt. eigenvalues -- 24.20722 24.25616 24.28495 24.35707 50.15439 Alpha virt. eigenvalues -- 50.24461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.296517 -0.403694 -0.877762 -0.120744 -0.042418 -1.635095 2 C -0.403694 5.587160 -0.402611 0.458493 -0.332682 0.796609 3 C -0.877762 -0.402611 8.791293 -0.925224 -0.466134 -1.006082 4 C -0.120744 0.458493 -0.925224 7.018414 -0.359855 -0.055522 5 C -0.042418 -0.332682 -0.466134 -0.359855 6.723996 0.892864 6 C -1.635095 0.796609 -1.006082 -0.055522 0.892864 8.344011 7 H -0.054472 0.001565 -0.034431 0.069064 -0.026643 0.370306 8 C 0.409244 -0.165140 0.473318 0.233214 -0.822700 -0.896520 9 O 0.061590 -0.016051 0.031712 0.000050 0.078647 -0.232798 10 H 0.011919 -0.005893 0.100989 0.147891 -0.443836 -0.129447 11 H -0.022804 -0.013588 0.058678 0.313576 -0.067551 0.021946 12 H 0.072009 -0.006829 0.381363 -0.088397 -0.002698 -0.030800 13 O -0.180441 0.592510 -0.193870 -0.063576 0.020367 -0.064750 14 H 0.433447 -0.026176 0.080373 -0.028082 0.027448 -0.163356 7 8 9 10 11 12 1 C -0.054472 0.409244 0.061590 0.011919 -0.022804 0.072009 2 C 0.001565 -0.165140 -0.016051 -0.005893 -0.013588 -0.006829 3 C -0.034431 0.473318 0.031712 0.100989 0.058678 0.381363 4 C 0.069064 0.233214 0.000050 0.147891 0.313576 -0.088397 5 C -0.026643 -0.822700 0.078647 -0.443836 -0.067551 -0.002698 6 C 0.370306 -0.896520 -0.232798 -0.129447 0.021946 -0.030800 7 H 0.598991 0.001658 0.003061 -0.000031 -0.000715 0.000148 8 C 0.001658 5.808899 0.365749 0.636411 0.016910 0.004213 9 O 0.003061 0.365749 8.328232 -0.093465 0.000315 -0.000015 10 H -0.000031 0.636411 -0.093465 0.741714 0.009169 0.000009 11 H -0.000715 0.016910 0.000315 0.009169 0.647692 -0.010470 12 H 0.000148 0.004213 -0.000015 0.000009 -0.010470 0.626696 13 O -0.000868 0.005615 -0.000003 -0.000008 -0.000900 0.007486 14 H -0.009724 0.004242 0.000101 0.000043 0.000155 -0.000644 13 14 1 C -0.180441 0.433447 2 C 0.592510 -0.026176 3 C -0.193870 0.080373 4 C -0.063576 -0.028082 5 C 0.020367 0.027448 6 C -0.064750 -0.163356 7 H -0.000868 -0.009724 8 C 0.005615 0.004242 9 O -0.000003 0.000101 10 H -0.000008 0.000043 11 H -0.000900 0.000155 12 H 0.007486 -0.000644 13 O 8.510487 0.007689 14 H 0.007689 0.622590 Mulliken charges: 1 1 C 0.052704 2 C -0.063673 3 C -0.011611 4 C -0.599303 5 C 0.821195 6 C -0.211365 7 H 0.082089 8 C -0.075112 9 O -0.527125 10 H 0.024535 11 H 0.047586 12 H 0.047926 13 O -0.639738 14 H 0.051892 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104596 2 C -0.063673 3 C 0.036315 4 C -0.551717 5 C 0.821195 6 C -0.129276 8 C -0.050577 9 O -0.527125 13 O -0.639738 Electronic spatial extent (au): = 1292.4155 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2597 Y= 2.0320 Z= -0.0000 Tot= 2.3908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3753 YY= -100.8495 ZZ= -57.4671 XY= -12.1201 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.8553 YY= -28.6189 ZZ= 14.7636 XY= -12.1201 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9311 YYY= 25.1617 ZZZ= -0.0000 XYY= -16.4880 XXY= -7.8797 XXZ= -0.0000 XZZ= 1.9798 YZZ= 1.7067 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.0544 YYYY= -1832.9611 ZZZZ= -70.1782 XXXY= -103.2138 XXXZ= -0.0000 YYYX= -223.2779 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -324.0095 XXZZ= -87.6943 YYZZ= -228.4432 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -28.6447 N-N= 3.855642330827D+02 E-N=-1.764612496908D+03 KE= 4.187727545675D+02 Symmetry A' KE= 4.045865225869D+02 Symmetry A" KE= 1.418623198063D+01 B after Tr= -0.038550 0.000000 0.016318 Rot= 1.000000 -0.000000 -0.000787 0.000000 Ang= -0.09 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 O,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.454531 B2=1.4502971 B3=1.37018496 B4=1.41626752 B5=1.3675213 B6=1.08577369 B7=1.43240578 B8=1.23436019 B9=1.11684504 B10=1.089064 B11=1.08544718 B12=1.25587079 B13=1.08577122 A1=114.61176792 A2=121.89301884 A3=122.24739325 A4=122.45489131 A5=120.69274119 A6=122.64601691 A7=128.03460107 A8=113.36910981 A9=118.07920578 A10=121.15728044 A11=122.5263608 A12=116.56623396 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H5O2(1-)\BESSELMAN\21 -Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H5O2 (-1) 4-formylphenolate\\-1,1\C,0.0219422466,0.,-0.0023261891\C,-0.0234 815261,0.,1.4514953685\C,1.2755513667,0.,2.0963792621\C,2.441249278,0. ,1.3762714941\C,2.4546408297,0.,-0.0399327104\C,1.198231147,0.,-0.6997 922715\H,1.1987511357,0.,-1.7855658333\C,3.6995447841,0.,-0.7484526195 \O,3.8796257942,0.,-1.9696061315\H,4.5916714284,0.,-0.0765501771\H,3.3 972380137,0.,1.8979475786\H,1.2859393638,0.,3.1817767353\O,-1.10293316 39,0.,2.0933642059\H,-0.9335527449,0.,-0.518008712\\Version=ES64L-G16R evC.01\State=1-A'\HF=-420.3936712\RMSD=7.761e-09\RMSF=8.780e-05\Dipole =0.9347416,0.,0.1049391\Quadrupole=-8.4909967,10.9763409,-2.4853442,0. ,17.9299147,0.\PG=CS [SG(C7H5O2)]\\@ The archive entry for this job was punched. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 22 minutes 50.9 seconds. Elapsed time: 0 days 0 hours 22 minutes 54.7 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 21 16:02:57 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/198897/Gau-1541613.chk" ---------------------------- C7H5O2(-1) 4-formylphenolate ---------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0219422466,0.,-0.0023261891 C,0,-0.0234815261,0.,1.4514953685 C,0,1.2755513667,0.,2.0963792621 C,0,2.441249278,0.,1.3762714941 C,0,2.4546408297,0.,-0.0399327104 C,0,1.198231147,0.,-0.6997922715 H,0,1.1987511357,0.,-1.7855658333 C,0,3.6995447841,0.,-0.7484526195 O,0,3.8796257942,0.,-1.9696061315 H,0,4.5916714284,0.,-0.0765501771 H,0,3.3972380137,0.,1.8979475786 H,0,1.2859393638,0.,3.1817767353 O,0,-1.1029331639,0.,2.0933642059 H,0,-0.9335527449,0.,-0.518008712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4545 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3675 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4503 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.2559 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3702 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0854 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4163 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4191 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4324 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0858 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2344 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.1168 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.4549 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 116.5662 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.9789 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.6118 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 122.5264 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 122.8619 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.893 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 116.9497 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 121.1573 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.2474 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.6734 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 118.0792 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.1664 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.1875 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 122.646 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6265 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.6927 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 117.6808 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 128.0346 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 113.3691 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 118.5963 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021942 -0.000000 -0.002326 2 6 0 -0.023482 -0.000000 1.451495 3 6 0 1.275551 0.000000 2.096379 4 6 0 2.441249 0.000000 1.376271 5 6 0 2.454641 0.000000 -0.039933 6 6 0 1.198231 -0.000000 -0.699792 7 1 0 1.198751 -0.000000 -1.785566 8 6 0 3.699545 0.000000 -0.748453 9 8 0 3.879626 -0.000000 -1.969606 10 1 0 4.591671 0.000000 -0.076550 11 1 0 3.397238 0.000000 1.897948 12 1 0 1.285939 0.000000 3.181777 13 8 0 -1.102933 -0.000000 2.093364 14 1 0 -0.933553 -0.000000 -0.518009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454531 0.000000 3 C 2.444606 1.450297 0.000000 4 C 2.784525 2.465878 1.370185 0.000000 5 C 2.432989 2.892308 2.440099 1.416268 0.000000 6 C 1.367521 2.473989 2.797240 2.419739 1.419148 7 H 2.136545 3.460118 3.882705 3.397207 2.150464 8 C 3.752528 4.324430 3.737487 2.469364 1.432406 9 O 4.330348 5.190201 4.828399 3.641953 2.398796 10 H 4.570332 4.861539 3.964628 2.595189 2.137344 11 H 3.873456 3.449731 2.130946 1.089064 2.154964 12 H 3.425814 2.169898 1.085447 2.143500 3.427138 13 O 2.378500 1.255871 2.378486 3.615999 4.148167 14 H 1.085771 2.169603 3.422742 3.870089 3.421756 6 7 8 9 10 6 C 0.000000 7 H 1.085774 0.000000 8 C 2.501787 2.707318 0.000000 9 O 2.966868 2.687184 1.234360 0.000000 10 H 3.450198 3.799032 1.116845 2.022540 0.000000 11 H 3.403510 4.289710 2.663611 3.897521 2.307664 12 H 3.882560 4.968108 4.612179 5.767491 4.641612 13 O 3.618989 4.510416 5.580297 6.429123 6.094018 14 H 2.139520 2.480609 4.638825 5.027308 5.542832 11 12 13 14 11 H 0.000000 12 H 2.470992 0.000000 13 O 4.504412 2.625139 0.000000 14 H 4.959092 4.314459 2.616860 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009093 -1.221455 -0.000000 2 6 0 -0.284833 -1.885846 -0.000000 3 6 0 -1.424416 -0.988788 0.000000 4 6 0 -1.273677 0.373080 0.000000 5 6 0 -0.000000 0.992403 0.000000 6 6 0 1.134837 0.140273 -0.000000 7 1 0 2.115516 0.606290 -0.000000 8 6 0 0.106310 2.420859 0.000000 9 8 0 1.132304 3.107140 -0.000000 10 1 0 -0.883213 2.938727 0.000000 11 1 0 -2.154865 1.013055 0.000000 12 1 0 -2.409433 -1.444789 0.000000 13 8 0 -0.401871 -3.136251 -0.000000 14 1 0 1.884655 -1.863553 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1479563 1.0093093 0.8438616 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.5642330827 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.90D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198897/Gau-1541613.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -420.393671217 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 273 NBasis= 273 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 273 NOA= 32 NOB= 32 NVA= 241 NVB= 241 **** Warning!!: The largest alpha MO coefficient is 0.15781287D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.71D-14 2.22D-09 XBig12= 4.00D+02 1.76D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.71D-14 2.22D-09 XBig12= 1.17D+02 1.80D+00. 42 vectors produced by pass 2 Test12= 1.71D-14 2.22D-09 XBig12= 1.54D+00 1.80D-01. 42 vectors produced by pass 3 Test12= 1.71D-14 2.22D-09 XBig12= 9.47D-03 1.22D-02. 42 vectors produced by pass 4 Test12= 1.71D-14 2.22D-09 XBig12= 2.94D-05 6.28D-04. 42 vectors produced by pass 5 Test12= 1.71D-14 2.22D-09 XBig12= 6.62D-08 3.65D-05. 21 vectors produced by pass 6 Test12= 1.71D-14 2.22D-09 XBig12= 9.13D-11 1.04D-06. 3 vectors produced by pass 7 Test12= 1.71D-14 2.22D-09 XBig12= 1.34D-13 5.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 276 with 45 vectors. Isotropic polarizability for W= 0.000000 112.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.95464 -18.91370 -10.09909 -10.07505 -10.03860 Alpha occ. eigenvalues -- -10.03311 -10.01889 -10.01565 -10.01396 -0.87781 Alpha occ. eigenvalues -- -0.83750 -0.69910 -0.60510 -0.58954 -0.47891 Alpha occ. eigenvalues -- -0.45860 -0.41780 -0.35495 -0.32177 -0.30796 Alpha occ. eigenvalues -- -0.28071 -0.27714 -0.26662 -0.25614 -0.22856 Alpha occ. eigenvalues -- -0.22731 -0.20115 -0.16639 -0.11831 -0.10919 Alpha occ. eigenvalues -- -0.07964 -0.04985 Alpha virt. eigenvalues -- 0.09750 0.11655 0.13190 0.13287 0.13945 Alpha virt. eigenvalues -- 0.15520 0.15827 0.16211 0.18082 0.18880 Alpha virt. eigenvalues -- 0.19212 0.20013 0.20227 0.21228 0.22174 Alpha virt. eigenvalues -- 0.23944 0.24413 0.25629 0.25778 0.26478 Alpha virt. eigenvalues -- 0.26527 0.28047 0.28343 0.28455 0.29749 Alpha virt. eigenvalues -- 0.30522 0.31591 0.32170 0.33113 0.33314 Alpha virt. eigenvalues -- 0.34049 0.34401 0.34589 0.36318 0.36879 Alpha virt. eigenvalues -- 0.37401 0.38729 0.39040 0.40508 0.41835 Alpha virt. eigenvalues -- 0.42250 0.42534 0.43330 0.44961 0.45932 Alpha virt. eigenvalues -- 0.47275 0.48177 0.50957 0.52986 0.54156 Alpha virt. eigenvalues -- 0.55674 0.59363 0.62077 0.63101 0.63385 Alpha virt. eigenvalues -- 0.65351 0.65475 0.65968 0.67356 0.68159 Alpha virt. eigenvalues -- 0.68370 0.71684 0.72328 0.73582 0.74093 Alpha virt. eigenvalues -- 0.74124 0.76749 0.77284 0.78780 0.79219 Alpha virt. eigenvalues -- 0.82344 0.82835 0.83199 0.85069 0.86022 Alpha virt. eigenvalues -- 0.88581 0.88882 0.90977 0.91280 0.91699 Alpha virt. eigenvalues -- 0.92462 0.93608 0.95740 0.96368 0.97429 Alpha virt. eigenvalues -- 0.99216 1.01417 1.02403 1.02609 1.05397 Alpha virt. eigenvalues -- 1.05437 1.09937 1.16203 1.17863 1.19169 Alpha virt. eigenvalues -- 1.20764 1.21877 1.25389 1.27681 1.27828 Alpha virt. eigenvalues -- 1.29679 1.30568 1.31965 1.35241 1.36017 Alpha virt. eigenvalues -- 1.38151 1.38387 1.38822 1.39288 1.41779 Alpha virt. eigenvalues -- 1.44073 1.47662 1.49108 1.49527 1.51235 Alpha virt. eigenvalues -- 1.53570 1.58563 1.61195 1.64149 1.64725 Alpha virt. eigenvalues -- 1.66857 1.71428 1.76294 1.77031 1.80317 Alpha virt. eigenvalues -- 1.81755 1.85831 1.86451 1.87583 1.91384 Alpha virt. eigenvalues -- 1.91941 1.94724 1.95468 1.98795 2.03679 Alpha virt. eigenvalues -- 2.07451 2.12139 2.13881 2.18649 2.22646 Alpha virt. eigenvalues -- 2.23887 2.30921 2.39540 2.44702 2.47431 Alpha virt. eigenvalues -- 2.53595 2.62221 2.64409 2.71248 2.74887 Alpha virt. eigenvalues -- 2.78562 2.81293 2.81420 2.84399 2.88362 Alpha virt. eigenvalues -- 2.88763 2.89706 2.90617 2.91353 3.00237 Alpha virt. eigenvalues -- 3.00611 3.02477 3.03685 3.07497 3.15055 Alpha virt. eigenvalues -- 3.23485 3.24028 3.25600 3.26068 3.29193 Alpha virt. eigenvalues -- 3.29328 3.29703 3.38359 3.44343 3.46336 Alpha virt. eigenvalues -- 3.48394 3.48578 3.50806 3.50966 3.53026 Alpha virt. eigenvalues -- 3.53189 3.54966 3.60232 3.60639 3.62958 Alpha virt. eigenvalues -- 3.63033 3.69494 3.70373 3.72442 3.73084 Alpha virt. eigenvalues -- 3.75098 3.75870 3.80064 3.80473 3.83839 Alpha virt. eigenvalues -- 3.84755 3.86573 3.90424 3.91170 3.93140 Alpha virt. eigenvalues -- 3.97036 4.03820 4.06717 4.08943 4.10095 Alpha virt. eigenvalues -- 4.18031 4.22972 4.25226 4.27856 4.32738 Alpha virt. eigenvalues -- 4.57079 4.67922 4.84470 4.86920 5.06479 Alpha virt. eigenvalues -- 5.19711 5.25994 5.31036 5.38066 5.59610 Alpha virt. eigenvalues -- 6.16321 6.19787 6.95472 7.00594 7.01791 Alpha virt. eigenvalues -- 7.07105 7.17636 7.22670 7.38046 7.39497 Alpha virt. eigenvalues -- 7.44154 7.46728 23.88127 24.10953 24.19328 Alpha virt. eigenvalues -- 24.20722 24.25616 24.28495 24.35707 50.15439 Alpha virt. eigenvalues -- 50.24461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.296517 -0.403694 -0.877762 -0.120744 -0.042418 -1.635095 2 C -0.403694 5.587160 -0.402611 0.458493 -0.332682 0.796609 3 C -0.877762 -0.402611 8.791292 -0.925223 -0.466134 -1.006083 4 C -0.120744 0.458493 -0.925223 7.018414 -0.359855 -0.055522 5 C -0.042418 -0.332682 -0.466134 -0.359855 6.723996 0.892864 6 C -1.635095 0.796609 -1.006083 -0.055522 0.892864 8.344011 7 H -0.054472 0.001565 -0.034431 0.069064 -0.026643 0.370306 8 C 0.409244 -0.165140 0.473318 0.233214 -0.822700 -0.896520 9 O 0.061590 -0.016051 0.031712 0.000050 0.078647 -0.232798 10 H 0.011919 -0.005893 0.100989 0.147891 -0.443836 -0.129447 11 H -0.022804 -0.013588 0.058678 0.313576 -0.067551 0.021946 12 H 0.072009 -0.006829 0.381363 -0.088397 -0.002698 -0.030800 13 O -0.180441 0.592510 -0.193870 -0.063576 0.020367 -0.064751 14 H 0.433447 -0.026176 0.080373 -0.028082 0.027448 -0.163356 7 8 9 10 11 12 1 C -0.054472 0.409244 0.061590 0.011919 -0.022804 0.072009 2 C 0.001565 -0.165140 -0.016051 -0.005893 -0.013588 -0.006829 3 C -0.034431 0.473318 0.031712 0.100989 0.058678 0.381363 4 C 0.069064 0.233214 0.000050 0.147891 0.313576 -0.088397 5 C -0.026643 -0.822700 0.078647 -0.443836 -0.067551 -0.002698 6 C 0.370306 -0.896520 -0.232798 -0.129447 0.021946 -0.030800 7 H 0.598991 0.001658 0.003061 -0.000031 -0.000715 0.000148 8 C 0.001658 5.808899 0.365749 0.636411 0.016910 0.004213 9 O 0.003061 0.365749 8.328232 -0.093465 0.000315 -0.000015 10 H -0.000031 0.636411 -0.093465 0.741714 0.009169 0.000009 11 H -0.000715 0.016910 0.000315 0.009169 0.647692 -0.010470 12 H 0.000148 0.004213 -0.000015 0.000009 -0.010470 0.626696 13 O -0.000868 0.005615 -0.000003 -0.000008 -0.000900 0.007486 14 H -0.009724 0.004242 0.000101 0.000043 0.000155 -0.000644 13 14 1 C -0.180441 0.433447 2 C 0.592510 -0.026176 3 C -0.193870 0.080373 4 C -0.063576 -0.028082 5 C 0.020367 0.027448 6 C -0.064751 -0.163356 7 H -0.000868 -0.009724 8 C 0.005615 0.004242 9 O -0.000003 0.000101 10 H -0.000008 0.000043 11 H -0.000900 0.000155 12 H 0.007486 -0.000644 13 O 8.510487 0.007689 14 H 0.007689 0.622590 Mulliken charges: 1 1 C 0.052704 2 C -0.063673 3 C -0.011611 4 C -0.599303 5 C 0.821195 6 C -0.211365 7 H 0.082089 8 C -0.075112 9 O -0.527125 10 H 0.024535 11 H 0.047586 12 H 0.047926 13 O -0.639738 14 H 0.051892 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104596 2 C -0.063673 3 C 0.036315 4 C -0.551717 5 C 0.821195 6 C -0.129276 8 C -0.050577 9 O -0.527125 13 O -0.639738 APT charges: 1 1 C -0.335668 2 C 0.892225 3 C -0.374866 4 C 0.362957 5 C -0.817284 6 C 0.287580 7 H 0.024939 8 C 1.246602 9 O -1.061821 10 H -0.108723 11 H -0.003729 12 H -0.004878 13 O -1.099725 14 H -0.007609 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.343278 2 C 0.892225 3 C -0.379744 4 C 0.359228 5 C -0.817284 6 C 0.312519 8 C 1.137879 9 O -1.061821 13 O -1.099725 Electronic spatial extent (au): = 1292.4155 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2597 Y= 2.0320 Z= -0.0000 Tot= 2.3908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3753 YY= -100.8495 ZZ= -57.4670 XY= -12.1201 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.8553 YY= -28.6189 ZZ= 14.7636 XY= -12.1201 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9311 YYY= 25.1617 ZZZ= 0.0000 XYY= -16.4880 XXY= -7.8797 XXZ= 0.0000 XZZ= 1.9798 YZZ= 1.7067 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.0544 YYYY= -1832.9610 ZZZZ= -70.1782 XXXY= -103.2138 XXXZ= 0.0000 YYYX= -223.2779 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -324.0095 XXZZ= -87.6943 YYZZ= -228.4432 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.6447 N-N= 3.855642330827D+02 E-N=-1.764612497942D+03 KE= 4.187727549668D+02 Symmetry A' KE= 4.045865229080D+02 Symmetry A" KE= 1.418623205882D+01 Exact polarizability: 104.548 12.037 175.428 -0.000 0.000 58.043 Approx polarizability: 163.540 31.809 325.294 -0.000 0.000 88.886 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.9671 -2.1401 -0.0009 -0.0009 0.0005 2.2082 Low frequencies --- 97.3191 202.5085 204.4525 Diagonal vibrational polarizability: 7.3641063 33.9365916 29.6777610 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 97.3189 202.5085 204.4524 Red. masses -- 9.6919 7.5487 4.6356 Frc consts -- 0.0541 0.1824 0.1142 IR Inten -- 8.0289 7.8864 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.27 0.02 -0.17 -0.00 0.00 -0.00 0.12 2 6 -0.00 -0.00 0.05 -0.05 -0.06 -0.00 -0.00 -0.00 0.08 3 6 0.00 -0.00 -0.10 0.06 0.06 -0.00 0.00 0.00 0.29 4 6 0.00 -0.00 -0.21 0.22 0.03 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 -0.24 0.25 -0.05 0.00 0.00 -0.00 -0.22 6 6 -0.00 -0.00 -0.35 0.18 -0.17 0.00 0.00 -0.00 -0.05 7 1 0.00 -0.00 -0.44 0.25 -0.31 0.00 0.00 -0.00 -0.09 8 6 0.00 0.00 0.07 -0.03 -0.01 0.00 -0.00 -0.00 -0.24 9 8 -0.00 0.00 0.40 -0.29 0.37 -0.00 -0.00 0.00 0.21 10 1 0.00 0.00 0.07 -0.20 -0.34 0.00 -0.00 -0.00 -0.66 11 1 0.00 -0.00 -0.19 0.28 0.11 0.00 0.00 0.00 -0.02 12 1 -0.00 0.00 0.01 0.01 0.17 -0.00 0.00 0.00 0.48 13 8 -0.00 -0.00 0.44 -0.22 -0.05 0.00 -0.00 -0.00 -0.19 14 1 -0.00 -0.00 -0.31 -0.04 -0.26 -0.00 -0.00 -0.00 0.16 4 5 6 A" A' A" Frequencies -- 312.6229 404.9988 442.6532 Red. masses -- 2.6514 9.5527 3.1058 Frc consts -- 0.1527 0.9232 0.3585 IR Inten -- 8.8328 5.0380 1.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.19 -0.23 -0.06 0.00 0.00 0.00 0.19 2 6 0.00 0.00 0.06 -0.09 -0.28 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.02 -0.03 -0.12 -0.00 -0.00 0.00 -0.22 4 6 0.00 0.00 -0.06 -0.01 -0.04 0.00 -0.00 0.00 0.24 5 6 0.00 -0.00 -0.20 -0.05 0.19 0.00 0.00 -0.00 0.04 6 6 0.00 -0.00 -0.13 -0.21 -0.03 -0.00 0.00 0.00 -0.19 7 1 0.00 0.00 -0.16 -0.13 -0.21 -0.00 0.00 0.00 -0.48 8 6 -0.00 -0.00 0.19 0.18 0.31 0.00 -0.00 -0.00 -0.09 9 8 -0.00 -0.00 -0.06 0.18 0.35 -0.00 -0.00 -0.00 0.05 10 1 -0.00 -0.00 0.82 0.21 0.37 0.00 -0.00 -0.00 -0.31 11 1 0.00 0.00 -0.02 -0.12 -0.18 0.00 0.00 0.00 0.54 12 1 0.00 0.00 0.05 -0.11 0.04 -0.00 0.00 -0.00 -0.35 13 8 -0.00 0.00 -0.06 0.17 -0.33 -0.00 -0.00 0.00 0.01 14 1 0.00 -0.00 0.39 -0.14 0.06 0.00 0.00 -0.00 0.26 7 8 9 A' A" A' Frequencies -- 457.9464 495.4994 610.6873 Red. masses -- 5.6117 2.1630 7.2410 Frc consts -- 0.6934 0.3129 1.5911 IR Inten -- 5.8667 16.6559 46.1935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.01 -0.00 0.00 0.00 0.04 -0.19 0.24 0.00 2 6 -0.20 0.10 0.00 0.00 0.00 0.20 -0.15 -0.13 0.00 3 6 -0.26 0.08 0.00 -0.00 0.00 0.04 0.02 -0.05 -0.00 4 6 0.04 0.07 -0.00 -0.00 0.00 -0.10 0.34 -0.07 0.00 5 6 0.11 -0.09 -0.00 -0.00 -0.00 0.18 0.13 0.15 0.00 6 6 0.09 -0.10 0.00 0.00 0.00 -0.10 0.17 0.25 -0.00 7 1 0.15 -0.22 0.00 0.00 0.00 -0.54 0.26 0.05 -0.00 8 6 0.03 -0.11 0.00 -0.00 -0.00 0.02 -0.21 0.10 -0.00 9 8 -0.05 -0.01 0.00 -0.00 -0.00 -0.01 -0.03 -0.24 0.00 10 1 -0.02 -0.21 0.00 -0.00 -0.00 -0.12 -0.16 0.18 0.00 11 1 0.19 0.27 -0.00 0.00 0.00 -0.52 0.36 -0.04 -0.00 12 1 -0.35 0.26 0.00 0.00 -0.00 -0.40 -0.14 0.31 -0.00 13 8 0.37 0.06 -0.00 -0.00 0.00 -0.07 -0.07 -0.18 -0.00 14 1 -0.39 -0.27 -0.00 0.00 -0.00 -0.40 -0.18 0.25 -0.00 10 11 12 A' A" A" Frequencies -- 643.3011 737.2063 794.7459 Red. masses -- 7.0729 2.7808 1.2685 Frc consts -- 1.7246 0.8904 0.4721 IR Inten -- 29.1827 2.2987 1.5810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.19 -0.00 -0.00 0.00 0.08 -0.00 0.00 0.06 2 6 0.07 -0.10 0.00 0.00 -0.00 -0.21 0.00 0.00 0.04 3 6 0.25 0.33 -0.00 0.00 0.00 0.06 0.00 0.00 -0.09 4 6 0.03 0.37 0.00 0.00 0.00 -0.16 0.00 0.00 -0.07 5 6 -0.03 0.11 0.00 0.00 -0.00 0.23 0.00 -0.00 -0.01 6 6 -0.19 -0.16 -0.00 -0.00 0.00 -0.15 -0.00 -0.00 0.07 7 1 -0.15 -0.23 -0.00 0.00 -0.00 -0.10 -0.00 0.00 -0.34 8 6 -0.16 0.03 -0.00 -0.00 -0.00 0.02 0.00 -0.00 0.01 9 8 -0.08 -0.18 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 10 1 -0.15 0.07 -0.00 -0.00 -0.00 -0.21 0.00 -0.00 0.00 11 1 0.00 0.33 -0.00 0.00 0.00 0.00 -0.00 0.00 0.43 12 1 0.18 0.47 -0.00 0.00 -0.00 0.69 0.00 0.00 0.60 13 8 0.11 -0.14 -0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.01 14 1 0.10 -0.06 -0.00 -0.00 0.00 0.56 -0.00 0.00 -0.57 13 14 15 A' A' A" Frequencies -- 802.3318 835.0596 854.5997 Red. masses -- 4.4497 5.7256 2.3293 Frc consts -- 1.6877 2.3524 1.0023 IR Inten -- 5.8519 0.3123 55.4044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.14 0.00 0.30 -0.16 0.00 0.00 -0.00 -0.15 2 6 0.00 0.15 -0.00 -0.03 -0.04 -0.00 -0.00 -0.00 0.26 3 6 0.13 -0.11 -0.00 -0.28 -0.02 0.00 -0.00 -0.00 -0.12 4 6 0.14 -0.16 0.00 -0.14 0.04 -0.00 -0.00 0.00 -0.04 5 6 0.00 0.09 0.00 -0.02 0.08 0.00 -0.00 0.00 0.05 6 6 -0.08 -0.18 -0.00 0.27 -0.05 0.00 0.00 -0.00 -0.06 7 1 0.05 -0.46 -0.00 0.25 0.02 -0.00 0.00 0.00 0.44 8 6 -0.14 0.20 -0.00 -0.19 0.28 -0.00 -0.00 0.00 0.01 9 8 0.03 -0.05 0.00 0.05 -0.06 0.00 0.00 -0.00 -0.01 10 1 -0.07 0.33 0.00 -0.07 0.50 0.00 -0.00 0.00 -0.12 11 1 0.01 -0.35 -0.00 -0.07 0.15 -0.00 -0.00 0.00 0.31 12 1 0.18 -0.21 0.00 -0.27 -0.04 0.00 -0.00 0.00 0.43 13 8 0.03 0.22 -0.00 0.01 -0.06 0.00 0.00 -0.00 -0.07 14 1 -0.27 -0.33 0.00 0.18 -0.35 -0.00 0.00 -0.00 0.63 16 17 18 A" A" A' Frequencies -- 947.9721 977.3642 989.2025 Red. masses -- 1.2922 1.3336 2.8526 Frc consts -- 0.6842 0.7505 1.6446 IR Inten -- 0.0900 0.0252 4.9216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 -0.00 0.09 -0.16 0.03 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 3 6 -0.00 0.00 0.09 0.00 -0.00 -0.02 0.17 0.00 -0.00 4 6 0.00 0.00 -0.12 0.00 -0.00 0.04 -0.22 0.08 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 6 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.12 0.23 0.03 0.00 7 1 0.00 -0.00 0.13 -0.00 0.00 0.75 0.34 -0.20 0.00 8 6 -0.00 0.00 0.06 -0.00 0.00 0.07 -0.00 -0.00 0.00 9 8 0.00 -0.00 -0.02 0.00 -0.00 -0.02 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.26 0.00 0.00 -0.30 0.01 0.03 -0.00 11 1 0.00 0.00 0.77 -0.00 -0.00 -0.17 -0.36 -0.12 -0.00 12 1 0.00 -0.00 -0.54 -0.00 0.00 0.13 0.34 -0.39 0.00 13 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 14 1 -0.00 0.00 -0.05 0.00 -0.00 -0.52 -0.41 -0.31 -0.00 19 20 21 A" A' A' Frequencies -- 1002.8309 1103.6098 1160.9071 Red. masses -- 1.6602 1.3807 1.1382 Frc consts -- 0.9837 0.9908 0.9038 IR Inten -- 0.6803 10.6960 163.8147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 0.04 -0.04 0.00 -0.02 -0.03 -0.00 2 6 0.00 -0.00 0.01 -0.09 0.01 -0.00 0.01 0.02 0.00 3 6 0.00 0.00 0.01 0.08 0.04 0.00 0.00 -0.04 -0.00 4 6 -0.00 0.00 -0.04 0.03 -0.04 -0.00 0.04 0.04 0.00 5 6 0.00 0.00 0.09 -0.08 -0.03 0.00 -0.00 -0.05 -0.00 6 6 0.00 0.00 -0.05 0.04 0.04 -0.00 -0.03 0.03 0.00 7 1 0.00 -0.00 0.38 -0.19 0.53 -0.00 -0.22 0.44 0.00 8 6 0.00 -0.00 -0.21 0.01 -0.01 -0.00 -0.01 0.03 -0.00 9 8 -0.00 0.00 0.05 0.01 0.02 0.00 0.00 0.00 0.00 10 1 0.00 -0.00 0.83 0.03 0.03 -0.00 0.02 0.08 0.00 11 1 -0.00 -0.00 0.23 -0.18 -0.36 0.00 0.36 0.48 -0.00 12 1 -0.00 0.00 -0.08 -0.11 0.47 -0.00 0.19 -0.45 0.00 13 8 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.00 14 1 -0.00 0.00 -0.22 -0.24 -0.45 0.00 -0.22 -0.31 -0.00 22 23 24 A' A' A' Frequencies -- 1256.7524 1263.4252 1323.9778 Red. masses -- 2.5999 2.0929 2.0964 Frc consts -- 2.4194 1.9683 2.1651 IR Inten -- 48.3788 29.7051 65.9364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.09 0.03 -0.00 -0.11 -0.04 -0.00 2 6 0.18 -0.02 -0.00 0.24 -0.02 -0.00 0.06 -0.00 0.00 3 6 -0.12 -0.01 0.00 -0.02 0.03 0.00 -0.03 0.07 -0.00 4 6 -0.02 -0.00 0.00 -0.04 -0.07 -0.00 -0.05 -0.01 0.00 5 6 0.14 0.22 -0.00 -0.04 -0.14 -0.00 0.20 -0.13 -0.00 6 6 -0.07 0.09 0.00 0.01 0.03 -0.00 0.00 -0.03 0.00 7 1 -0.06 0.07 0.00 0.11 -0.20 -0.00 -0.30 0.61 0.00 8 6 0.04 -0.06 0.00 -0.03 0.05 0.00 -0.06 0.10 -0.00 9 8 -0.02 -0.04 -0.00 0.01 0.02 -0.00 0.03 -0.01 -0.00 10 1 -0.16 -0.44 -0.00 0.09 0.27 -0.00 -0.10 0.01 0.00 11 1 -0.21 -0.25 -0.00 0.24 0.32 0.00 -0.30 -0.35 -0.00 12 1 -0.11 -0.06 -0.00 -0.30 0.65 -0.00 0.02 -0.05 0.00 13 8 -0.02 -0.00 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 14 1 -0.39 -0.59 -0.00 -0.25 -0.19 0.00 0.21 0.41 -0.00 25 26 27 A' A' A' Frequencies -- 1409.5879 1433.6205 1485.9894 Red. masses -- 1.3370 2.7906 4.7172 Frc consts -- 1.5652 3.3792 6.1371 IR Inten -- 62.0899 81.3641 138.6223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.09 0.13 -0.00 -0.14 -0.25 -0.00 2 6 0.03 0.02 0.00 0.01 0.13 0.00 0.07 -0.05 0.00 3 6 -0.05 0.05 -0.00 -0.06 0.18 -0.00 -0.08 0.28 -0.00 4 6 0.04 0.01 -0.00 0.08 -0.04 0.00 0.10 -0.18 0.00 5 6 0.02 0.00 0.00 -0.02 -0.16 -0.00 -0.24 0.09 -0.00 6 6 -0.01 0.02 -0.00 -0.09 0.01 0.00 0.14 0.13 0.00 7 1 0.01 -0.04 -0.00 0.11 -0.45 0.00 0.19 0.09 0.00 8 6 0.07 -0.05 0.00 -0.06 0.06 -0.00 -0.03 -0.09 0.00 9 8 -0.10 -0.02 -0.00 0.07 0.03 0.00 0.06 0.05 -0.00 10 1 0.52 0.77 0.00 -0.22 -0.24 0.00 -0.10 -0.22 0.00 11 1 -0.13 -0.24 -0.00 -0.15 -0.39 -0.00 0.23 -0.02 -0.00 12 1 0.06 -0.20 0.00 0.20 -0.39 0.00 0.27 -0.45 0.00 13 8 -0.00 -0.02 0.00 -0.01 -0.14 -0.00 0.02 0.02 0.00 14 1 -0.01 -0.03 -0.00 -0.24 -0.32 -0.00 0.33 0.36 -0.00 28 29 30 A' A' A' Frequencies -- 1518.6226 1577.8034 1618.3983 Red. masses -- 5.3425 5.8551 5.3468 Frc consts -- 7.2592 8.5880 8.2512 IR Inten -- 41.2374 352.6673 1162.4522 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.17 -0.00 -0.05 -0.03 0.00 -0.06 -0.25 -0.00 2 6 -0.20 0.01 0.00 0.04 0.48 -0.00 0.03 0.16 0.00 3 6 0.13 0.11 -0.00 0.04 -0.02 0.00 -0.02 -0.21 -0.00 4 6 -0.21 -0.24 0.00 -0.09 -0.16 -0.00 0.12 0.24 0.00 5 6 0.25 -0.05 0.00 -0.00 0.19 0.00 -0.10 -0.18 -0.00 6 6 -0.15 0.30 0.00 0.07 -0.15 -0.00 -0.01 0.26 0.00 7 1 0.21 -0.45 -0.00 -0.15 0.33 -0.00 0.26 -0.28 0.00 8 6 0.02 0.05 -0.00 0.08 -0.00 -0.00 0.16 0.17 0.00 9 8 -0.03 -0.03 0.00 -0.05 -0.03 0.00 -0.08 -0.06 -0.00 10 1 0.06 0.12 0.00 0.02 -0.08 0.00 -0.17 -0.36 0.00 11 1 0.28 0.43 -0.00 0.25 0.32 0.00 -0.27 -0.29 -0.00 12 1 0.13 0.15 0.00 -0.09 0.35 -0.00 -0.19 0.13 0.00 13 8 0.04 0.01 -0.00 -0.02 -0.28 0.00 -0.00 -0.04 0.00 14 1 0.14 -0.13 0.00 0.19 0.34 0.00 0.26 0.17 -0.00 31 32 33 A' A' A' Frequencies -- 1672.8067 2794.0386 3100.7608 Red. masses -- 7.5825 1.0781 1.0860 Frc consts -- 12.5013 4.9587 6.1523 IR Inten -- 222.2278 220.6859 33.9834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.15 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.17 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.01 0.18 -0.00 0.00 0.00 0.00 0.02 0.01 -0.00 4 6 -0.03 -0.16 0.00 0.00 -0.00 -0.00 -0.07 0.05 0.00 5 6 -0.09 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.06 -0.15 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.07 0.15 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 8 6 0.42 0.37 -0.00 -0.06 0.05 0.00 -0.00 0.00 -0.00 9 8 -0.26 -0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.21 -0.53 0.00 0.87 -0.49 -0.00 0.02 -0.01 -0.00 11 1 0.14 0.09 -0.00 -0.01 0.02 0.00 0.79 -0.56 0.00 12 1 0.15 -0.15 0.00 0.00 0.00 0.00 -0.21 -0.10 -0.00 13 8 0.01 0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.13 -0.05 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 34 35 36 A' A' A' Frequencies -- 3135.3335 3148.8674 3156.0662 Red. masses -- 1.0853 1.0915 1.0935 Frc consts -- 6.2858 6.3767 6.4173 IR Inten -- 11.9914 56.7083 24.2669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 -0.01 0.01 -0.00 -0.04 0.04 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.07 -0.04 -0.00 0.02 0.01 -0.00 4 6 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.05 0.02 -0.00 -0.01 -0.01 0.00 -0.06 -0.03 0.00 7 1 -0.59 -0.27 0.00 0.17 0.08 0.00 0.67 0.31 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.01 0.01 -0.00 0.18 -0.13 -0.00 -0.05 0.03 0.00 12 1 0.03 0.02 0.00 0.86 0.39 0.00 -0.19 -0.09 0.00 13 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.61 -0.44 -0.00 0.09 -0.07 -0.00 0.51 -0.37 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 121.02895 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.574304 1788.095305 2138.669609 X 0.204938 0.978775 0.000000 Y 0.978775 -0.204938 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24706 0.04844 0.04050 Rotational constants (GHZ): 5.14796 1.00931 0.84386 Zero-point vibrational energy 263022.1 (Joules/Mol) 62.86380 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.02 291.36 294.16 449.79 582.70 (Kelvin) 636.88 658.88 712.91 878.64 925.57 1060.68 1143.46 1154.38 1201.46 1229.58 1363.92 1406.21 1423.24 1442.85 1587.85 1670.29 1808.19 1817.79 1904.91 2028.08 2062.66 2138.01 2184.96 2270.11 2328.51 2406.80 4020.00 4461.30 4511.05 4530.52 4540.88 Zero-point correction= 0.100180 (Hartree/Particle) Thermal correction to Energy= 0.107281 Thermal correction to Enthalpy= 0.108225 Thermal correction to Gibbs Free Energy= 0.068427 Sum of electronic and zero-point Energies= -420.293491 Sum of electronic and thermal Energies= -420.286391 Sum of electronic and thermal Enthalpies= -420.285446 Sum of electronic and thermal Free Energies= -420.325244 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.320 26.928 83.762 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.287 Rotational 0.889 2.981 28.685 Vibrational 65.542 20.967 14.790 Vibration 1 0.603 1.951 3.507 Vibration 2 0.639 1.836 2.110 Vibration 3 0.640 1.834 2.093 Vibration 4 0.701 1.650 1.348 Vibration 5 0.770 1.459 0.944 Vibration 6 0.802 1.377 0.818 Vibration 7 0.816 1.343 0.772 Vibration 8 0.851 1.260 0.669 Vibration 9 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.335602D-31 -31.474175 -72.471967 Total V=0 0.403009D+15 14.605314 33.629979 Vib (Bot) 0.154716D-44 -44.810466 -103.179911 Vib (Bot) 1 0.210989D+01 0.324260 0.746637 Vib (Bot) 2 0.983676D+00 -0.007148 -0.016458 Vib (Bot) 3 0.973588D+00 -0.011625 -0.026767 Vib (Bot) 4 0.603935D+00 -0.219010 -0.504289 Vib (Bot) 5 0.438474D+00 -0.358056 -0.824454 Vib (Bot) 6 0.389707D+00 -0.409261 -0.942359 Vib (Bot) 7 0.372044D+00 -0.429405 -0.988742 Vib (Bot) 8 0.333014D+00 -0.477538 -1.099571 Vib (Bot) 9 0.241819D+00 -0.616509 -1.419565 Vib (V=0) 0.185791D+02 1.269024 2.922035 Vib (V=0) 1 0.266833D+01 0.426239 0.981452 Vib (V=0) 2 0.160346D+01 0.205058 0.472162 Vib (V=0) 3 0.159447D+01 0.202617 0.466544 Vib (V=0) 4 0.128405D+01 0.108583 0.250021 Vib (V=0) 5 0.116503D+01 0.066336 0.152743 Vib (V=0) 6 0.113393D+01 0.054588 0.125693 Vib (V=0) 7 0.112323D+01 0.050469 0.116209 Vib (V=0) 8 0.110075D+01 0.041688 0.095990 Vib (V=0) 9 0.105541D+01 0.023420 0.053926 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.523345D+08 7.718788 17.773166 Rotational 0.414479D+06 5.617503 12.934778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062908 -0.000000000 -0.000242620 2 6 -0.000099555 0.000000000 0.000156396 3 6 0.000139320 0.000000000 0.000065415 4 6 -0.000053446 -0.000000000 0.000035985 5 6 0.000027107 -0.000000000 -0.000105991 6 6 -0.000064492 -0.000000000 0.000025933 7 1 0.000008958 0.000000000 0.000009880 8 6 0.000043481 0.000000000 0.000347125 9 8 0.000041674 -0.000000000 -0.000136822 10 1 -0.000100222 -0.000000000 -0.000159211 11 1 0.000005871 0.000000000 0.000001424 12 1 -0.000025994 -0.000000000 -0.000019878 13 8 0.000008332 -0.000000000 -0.000020751 14 1 0.000006057 0.000000000 0.000043114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347125 RMS 0.000087797 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175594 RMS 0.000041881 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00999 0.01154 0.01281 0.01691 0.01843 Eigenvalues --- 0.01981 0.02086 0.02656 0.02833 0.04568 Eigenvalues --- 0.07398 0.10153 0.10545 0.11287 0.12146 Eigenvalues --- 0.14351 0.16657 0.18090 0.19477 0.20450 Eigenvalues --- 0.21205 0.22033 0.28292 0.29328 0.29941 Eigenvalues --- 0.33469 0.34478 0.34973 0.35296 0.35743 Eigenvalues --- 0.37990 0.41601 0.43364 0.51615 0.65436 Eigenvalues --- 0.71893 Angle between quadratic step and forces= 25.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018234 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74867 0.00016 0.00000 0.00058 0.00058 2.74925 R2 2.58424 -0.00006 0.00000 -0.00021 -0.00021 2.58404 R3 2.05181 -0.00003 0.00000 -0.00007 -0.00007 2.05174 R4 2.74066 0.00007 0.00000 0.00024 0.00024 2.74091 R5 2.37325 -0.00002 0.00000 -0.00013 -0.00013 2.37313 R6 2.58927 -0.00003 0.00000 -0.00008 -0.00008 2.58919 R7 2.05120 -0.00002 0.00000 -0.00006 -0.00006 2.05114 R8 2.67636 0.00006 0.00000 0.00015 0.00015 2.67651 R9 2.05803 0.00001 0.00000 0.00003 0.00003 2.05806 R10 2.68180 0.00001 0.00000 0.00006 0.00006 2.68186 R11 2.70685 -0.00004 0.00000 -0.00022 -0.00022 2.70664 R12 2.05181 -0.00001 0.00000 -0.00002 -0.00002 2.05179 R13 2.33260 0.00014 0.00000 0.00033 0.00033 2.33293 R14 2.11053 -0.00018 0.00000 -0.00071 -0.00071 2.10983 A1 2.13724 0.00000 0.00000 0.00002 0.00002 2.13726 A2 2.03446 -0.00004 0.00000 -0.00042 -0.00042 2.03405 A3 2.11148 0.00003 0.00000 0.00040 0.00040 2.11188 A4 2.00035 -0.00001 0.00000 -0.00004 -0.00004 2.00031 A5 2.13849 -0.00001 0.00000 -0.00010 -0.00010 2.13839 A6 2.14434 0.00002 0.00000 0.00014 0.00014 2.14449 A7 2.12743 -0.00003 0.00000 -0.00014 -0.00014 2.12729 A8 2.04116 -0.00001 0.00000 -0.00018 -0.00018 2.04098 A9 2.11459 0.00004 0.00000 0.00032 0.00032 2.11491 A10 2.13362 0.00002 0.00000 0.00015 0.00015 2.13377 A11 2.08869 -0.00001 0.00000 -0.00003 -0.00003 2.08866 A12 2.06087 -0.00001 0.00000 -0.00012 -0.00012 2.06075 A13 2.04494 0.00001 0.00000 0.00003 0.00003 2.04497 A14 2.09767 -0.00001 0.00000 -0.00006 -0.00006 2.09761 A15 2.14058 -0.00000 0.00000 0.00003 0.00003 2.14061 A16 2.12278 0.00000 0.00000 -0.00001 -0.00001 2.12277 A17 2.10649 0.00001 0.00000 0.00014 0.00014 2.10662 A18 2.05392 -0.00001 0.00000 -0.00012 -0.00012 2.05379 A19 2.23463 -0.00001 0.00000 -0.00015 -0.00015 2.23448 A20 1.97866 0.00008 0.00000 0.00064 0.00064 1.97930 A21 2.06990 -0.00006 0.00000 -0.00049 -0.00049 2.06941 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-2.324875D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4545 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.3675 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4503 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.2559 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3702 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0854 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4163 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4191 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4324 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0858 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2344 -DE/DX = 0.0001 ! ! R14 R(8,10) 1.1168 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 122.4549 -DE/DX = 0.0 ! ! A2 A(2,1,14) 116.5662 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.9789 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6118 -DE/DX = 0.0 ! ! A5 A(1,2,13) 122.5264 -DE/DX = 0.0 ! ! A6 A(3,2,13) 122.8619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.893 -DE/DX = 0.0 ! ! A8 A(2,3,12) 116.9497 -DE/DX = 0.0 ! ! A9 A(4,3,12) 121.1573 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.2474 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.6734 -DE/DX = 0.0 ! ! A12 A(5,4,11) 118.0792 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.1664 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.1875 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.646 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6265 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.6927 -DE/DX = 0.0 ! ! A18 A(5,6,7) 117.6808 -DE/DX = 0.0 ! ! A19 A(5,8,9) 128.0346 -DE/DX = 0.0 ! ! A20 A(5,8,10) 113.3691 -DE/DX = 0.0001 ! ! A21 A(9,8,10) 118.5963 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.940614D+00 0.239080D+01 0.797485D+01 x 0.934742D+00 0.237588D+01 0.792507D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.104939D+00 0.266727D+00 0.889707D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.112673D+03 0.166964D+02 0.185773D+02 aniso 0.104488D+03 0.154835D+02 0.172277D+02 xx 0.153072D+03 0.226829D+02 0.252381D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.580433D+02 0.860113D+01 0.957005D+01 zx -0.350673D+02 -0.519644D+01 -0.578182D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.126904D+03 0.188053D+02 0.209237D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00899440 -0.00000000 0.04071556 6 -2.73075580 -0.00000000 0.26191556 6 -3.66793276 -0.00000000 2.83736509 6 -2.06986266 -0.00000000 4.87464598 6 0.59249161 -0.00000000 4.60122244 6 1.56677787 -0.00000000 2.10265902 1 3.60589319 -0.00000000 1.87472680 6 2.18549918 -0.00000000 6.78968968 8 4.51670447 -0.00000000 6.87041877 1 1.11179709 -0.00000000 8.60669435 1 -2.84798655 -0.00000000 6.77990759 1 -5.70404213 -0.00000000 3.08570244 8 -4.16371582 -0.00000000 -1.62989571 1 0.77596690 -0.00000000 -1.86235523 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.940614D+00 0.239080D+01 0.797485D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.940614D+00 0.239080D+01 0.797485D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.112673D+03 0.166964D+02 0.185773D+02 aniso 0.104488D+03 0.154835D+02 0.172277D+02 xx 0.135005D+03 0.200058D+02 0.222594D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.580433D+02 0.860113D+01 0.957005D+01 zx 0.370956D+02 0.549699D+01 0.611623D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.144971D+03 0.214824D+02 0.239024D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H5O2(1-)\BESSELMAN\21 -Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C7H5O2(-1) 4-formylphenolate\\-1,1\C,0.0219422466,0. ,-0.0023261891\C,-0.0234815261,0.,1.4514953685\C,1.2755513667,0.,2.096 3792621\C,2.441249278,0.,1.3762714941\C,2.4546408297,0.,-0.0399327104\ C,1.198231147,0.,-0.6997922715\H,1.1987511357,0.,-1.7855658333\C,3.699 5447841,0.,-0.7484526195\O,3.8796257942,0.,-1.9696061315\H,4.591671428 4,0.,-0.0765501771\H,3.3972380137,0.,1.8979475786\H,1.2859393638,0.,3. 1817767353\O,-1.1029331639,0.,2.0933642059\H,-0.9335527449,0.,-0.51800 8712\\Version=ES64L-G16RevC.01\State=1-A'\HF=-420.3936712\RMSD=2.907e- 09\RMSF=8.780e-05\ZeroPoint=0.1001798\Thermal=0.1072806\ETot=-420.2863 906\HTot=-420.2854465\GTot=-420.3252443\Dipole=0.9347416,0.,0.1049386\ DipoleDeriv=-0.2529286,0.,0.1455853,0.,-0.2379627,0.,0.7956615,0.,-0.5 161135,1.7550526,0.,-0.8835223,0.,0.1223889,0.,-0.8643369,0.,0.7992336 ,-0.9089538,0.,0.5695886,0.,-0.2658633,0.,-0.1800455,0.,0.0502198,0.44 67354,0.,-0.3975703,0.,-0.1357605,0.,-0.5384181,0.,0.7778969,-1.510479 7,0.,0.7379381,0.,-0.1250347,0.,0.4019458,0.,-0.8163362,0.8956454,0.,- 0.199071,0.,-0.1106471,0.,0.0203427,0.,0.0777425,0.0742237,0.,-0.00405 36,0.,0.1144957,0.,-0.0371173,0.,-0.1139028,1.6898452,0.,-0.8002543,0. ,0.0715933,0.,-1.2276871,0.,1.9783683,-0.8248021,0.,0.3625374,0.,-0.40 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000142,0.00002599,0.,0.00001988,-0.00000833,0.,0.00002075,-0.00000606, 0.,-0.00004311\\\@ The archive entry for this job was punched. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 20 minutes 18.3 seconds. Elapsed time: 0 days 0 hours 20 minutes 21.6 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 21 16:23:19 2024.